[ CAS No. 400877-57-8 ] {[proInfo.proName]}

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Quality Control of [ 400877-57-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 400877-57-8 ]

SDS Specification

Alternatived Products of [ 400877-57-8 ]

Product Details of [ 400877-57-8 ]

CAS No. :	400877-57-8	MDL No. :	MFCD19443825
Formula :	C₆H₇N₃O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRIOGKNOYPHJPC-UHFFFAOYSA-N
M.W :	185.14	Pubchem ID :	54775322
Synonyms :

Calculated chemistry of [ 400877-57-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.59
TPSA :	89.94 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.11
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	-1.88
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.9 mg/ml ; 0.0586 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.7 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	103.0 mg/ml ; 0.555 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Safety of [ 400877-57-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 400877-57-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 400877-57-8 ]
Downstream synthetic route of [ 400877-57-8 ]

[ 400877-57-8 ] Synthesis Path-Upstream 1~6

1
[ 138786-86-4 ]
[ 74-88-4 ]
[ 400877-57-8 ]
[ 309740-49-6 ]

Yield	Reaction Conditions	Operation in experiment
33%	With potassium carbonate In acetone at 70℃; for 2 h;	Compound 6 and 6A: To a mixture containing 5 (3.1 g, 18.1 mmol) and potassium carbonate (5.0 g, 36.2 mmol) in 60 mL of acetone was added methyl iodide (2.2 mL, 36.2 mmol). The resulting solution was heated and stirred at 70° C. for 2 hours. After the reaction mixture was cooled to room temperature, water was added and the mixture was extracted with ethyl acetate (.x.3). The combined organics were washed with brine, dried (MgSO₄), and concentrated under reduced pressure. The crude residue was purified by column chromatography on silica gel using 20percent ethyl acetate in hexanes as the eluent to afford 6 (1.1 g, 33percent) as white solid. ¹H NMR (d6-DMSO) δ 3.96 (s, 3H) 3.98 (s, 3H) 8.36 (s, 1H); ES (+) MS m/e=186 (M+1) and using 30percent ethyl acetate in hexanes to afford 6A (2.2 g, 66percent) as white solid. ¹H NMR (d-CDCl₃) δ 3.98 (s, 3H) 4.00 (s, 3H) 8.13 (s, 1H); ES (+) MS m/e=186 (M+1).

Reference： [1] Patent: US2007/27166, 2007, A1, . Location in patent: Page/Page column 79
[2] Patent: EP1956009, 2008, A1, . Location in patent: Page/Page column 40
[3] Patent: EP1970373, 2008, A1, . Location in patent: Page/Page column 91

2
[ 138786-86-4 ]
[ 74-88-4 ]
[ 400877-57-8 ]
[ 309740-49-6 ]

Yield	Reaction Conditions	Operation in experiment
54%	With potassium carbonate In acetone at 0 - 70℃; Inert atmosphere	To a solution of 4-nitro-lH-pyrazole-3-carboxylic acid methyl ester (3.1 g, 18.1 mmol) in dry acetone (2 ml) was added K₂C0₃ (5 g, 36.2 mmol) at 25°C. The reaction mixture was cooled to 0°C, and methyl iodide (2.2 ml, 36.3 mmol) was added. The temperature was again raised to 25°C, and then heated to 70°C for 2 hrs. The solvent was removed in vacuo The residue was diluted with EtOA and washed with water and with brine, dried (Na₂S0₄), filtered, and concentrated. The crude product was purified by column chromatography over silica gel. Elution with 20percent EtOAc/hexane) gave the undesired isomer 2-methyl-4-nitro-2H-pyrazole-3-carboxylic acid methyl ester (1 g, 30percent), subsequent elution with 40percent EtOAc/hexane provided the desired isomer l-methyl-4-nitro-lH-pyrazole-3-carboxylic acid methyl ester (1.8 g, 54percent).
53%	With caesium carbonate In N,N-dimethyl-formamideInert atmosphere	Preparative Example 7 4-nitro-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester 340 mg (1.99 mM) of 4-nitro-1H-pyrazole-3-carboxylic acid methyl ester was dissolved in 4 ml of N,N-dimethylformamide, to which 0.33 ml (2.19 mM) of iodomethane and 1.3 g (3.98 mM) of cesium carbonate were added dropwise, and the resulting mixture was stirred under a nitrogen atmosphere for 30 minutes. The solvent was distilled off under reduced pressure, and the resultant was extracted with ethyl acetate and brine. The organic solvent layer was dried over anhydrous sodium sulfate, filtered, and then distilled under reduced pressure. The resulting impure compound was purified by column chromatography (hexane:ethyl acetate=2:1), to obtain 195 mg (53percent) of the title compound and 110 mg (30percent) of the compound of Preparative Example 13. ¹H NMR (300 MHz, CDCl₃) δ 4.00 (s, 3H), 4.02 (s, 3H), 8.15 (s, 1H). Mass: 185 (M⁺) ; 340 mg (1.99 mM) of 4-nitro-1H-pyrazole-3-carboxylic acid methyl ester was dissolved in 4 ml of N,N-dimethylformamide, to which 0.33 ml (2.19 mM) of iodomethane and 1.3 g (3.98 mM) of cesium carbonate were added dropwise, and the resulting mixture was stirred under a nitrogen atmosphere for 30 minutes. The solvent was distilled off under reduced pressure, and the resultant was extracted with ethyl acetate and brine. The organic solvent layer was dried over anhydrous sodium sulfate, filtered, and then distilled under reduced pressure. The resulting impure compound was purified by column chromatography (hexane:ethyl acetate=2:1), to obtain 110 mg (30percent) of the title compound and 195 mg (53percent) of the compound of Preparative Example 7.¹H NMR (300 MHz, CDCl₃) δ 4.03 (s, 3H), 4.04 (s, 3H), 8.03 (s, 1H).
53%	With caesium carbonate In N,N-dimethyl-formamide for 0.5 h;	340 mg (1.99 mM) of 4-nitro-lH-pyrazole-3-carboxylic acid methyl ester was dissolved in 4 ml of N,N-dimethylformamide, to which 0.33 ml (2.19 mM) of iodomethane and 1.3 g (3.98 mM) of cesium carbonate were added dropwise, and the resulting mixture was stirred under a nitrogen atmosphere for 30 minutes. The solvent was distilled off under reduced pressure, and the resultant was extracted with ethyl acetate and brine. The organic solvent layer was dried over anhydrous sodium sulfate, filtered, and then distilled under reduced pressure. The resulting impure compound was purified by column chromatography (hexane : ethyl acetate = 2 : 1), to obtain 195 mg (53percent) of the title compound and 110 mg (30percent) of the compound of Preparative Example 13. ¹H νMR(300MHz, CDCl₃) δ 4.00(s, 3H), 4.02(s, 3H), 8.15(s, IH).Mass : 185(M⁺); 340 mg (1.99 mM) of 4-nitro-lH-pyrazole-3-carboxylic acid methyl ester was dissolved in 4 ml of N,N-dimethylformamide, to which 0.33 ml (2.19 mM) of iodomethane and 1.3 g (3.98 mM) of cesium carbonate were added dropwise, and the resulting mixture was stirred under a nitrogen atmosphere for 30 minutes. The solvent was distilled off under reduced EPO <DP n="31"/>pressure, and the resultant was extracted with ethyl acetate and brine. The organic solvent layer was dried over anhydrous sodium sulfate, filtered, and then distilled under reduced pressure. The resulting impure compound was purified by column chromatography (hexane : ethyl acetate = 2 : 1), to obtain 110 mg (30percent) of the title compound and 195 mg (53percent) of the compound of Preparative Example 7.¹H NMR(SOOMHZ, CDCl₃) δ 4.03(s, 3H), 4.04(s, 3H), 8.03(s, IH).

28%	With potassium carbonate In acetone at 30℃; for 5 h;	Reference Example 20 Methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate A mixture of methyl 4-nitro-1H-pyrazole-3-carboxylate obtained in Reference Example 18 (2.0 g, 11.7 mmol), methyl iodide (2.0 g, 14.0 mmol), potassium carbonate (1.62 g, 11.7 mmol) and acetone (60 mL) was stirred at 30° C. for 5 hr. The mixture was diluted with water, and extracted with chloroform. The extract was dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate 4:1-1:1) to give the title compound, methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate (Rf value 0.43) (0.95 g, yield 44percent) and the title compound, methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate (Rf value 0.71) (0.61 g, yield 28percent).
44%	With potassium carbonate In acetone at 30℃; for 5 h;	A mixture of methyl 4-nitro-1H-pyrazole-3-carboxylate obtained in Reference Example 18 (2.0 g, 11.7 mmol), methyl iodide (2.0 g, 14.0 mmol), potassium carbonate (1.62 g, 11.7 mmol) and acetone (60 mL) was stirred at 30°C for 5 hr. The mixture was diluted with water, and extracted with chloroform. The extract was dried over anhydrous sodium sulfate, and the solvent was evaporated under reduced pressure. The obtained residue was purified by silica gel column chromatography (hexane-ethyl acetate 4:1 - 1:1) to give the title compound, methyl 1-methyl-4-nitro-1-pyrazole-3-carboxylate (Rf value 0.43) (0.95 g, yield 44percent) and the title compound, methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate (Rf value 0.71) (0.61 g, yield 28percent). Methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate ¹H-NMR (CDCl₃):δ 3.99(3H, s), 4.01(3H, s), 8.13(1H, s). Methyl 1-methyl-4-nitro-1H-pyrazole-5-carboxylate ¹H-NMR (CDCl₃):δ 4.02(3H, s), 4.03(3H, s), 8.01 (1H, s).

Reference： [1] Patent: WO2011/154327, 2011, A1, . Location in patent: Page/Page column 136; 137
[2] Patent: US2010/63106, 2010, A1, . Location in patent: Page/Page column 11;13
[3] Patent: WO2008/51047, 2008, A1, . Location in patent: Page/Page column 25; 28-29
[4] Patent: US2009/156582, 2009, A1, . Location in patent: Page/Page column 30
[5] Patent: EP1847531, 2007, A1, . Location in patent: Page/Page column 43

3
[ 67-56-1 ]
[ 138786-86-4 ]
[ 400877-57-8 ]
[ 309740-49-6 ]

Yield	Reaction Conditions	Operation in experiment
31%	With cyanomethylenetributyl-phosphorane In toluene at 110℃; for 0.5 h; Sealed tube; Microwave irradiation	General procedure: The reaction was performed in 2 batches. In a sealed tube, cyanomethylenetributyl phosphorane (9.28 mL, 35.40 mmol) was added to a solution of 3-methyl-5-nitro-lH- pyrazole (1.50 g, 1 1.80 mmol) and 3-hydroxymethyl-3-methyloxethane (3.53 mL, 35.40 mmol) in toluene (100 mL). The solution was heated at 60 °C for 18 h. The 2 batches were combined and the solvent was evaporated in vacuo. The residue (black oil) was purified by column chromatography on silica gel (irregular SiOH, 15-40 μιη, 330 g, liquid loading on DCM, mobile phase: heptane/EtOAc, gradient from 90: 10 to 50:50). The fractions containing the product were combined and evaporated to dryness to give 3.95 g of intermediate 303 (79percent yield, orange oil) directly used as it in the next step.

Reference： [1] Patent: WO2018/2217, 2018, A1, . Location in patent: Page/Page column 299; 306

4
[ 77-78-1 ]
[ 400877-57-8 ]
[ 309740-49-6 ]

Reference： [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2624 - 2627

5
[ 77-78-1 ]
[ 400877-57-8 ]
[ 309740-49-6 ]
[ 92534-69-5 ]

Reference： [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2624 - 2627

6
[ 3185-99-7 ]
[ 400877-57-8 ]
[ 309740-49-6 ]
[ 92534-69-5 ]
[ 4598-86-1 ]

Reference： [1] Tetrahedron Letters, 2009, vol. 50, # 22, p. 2624 - 2627

[ 400877-57-8 ] Synthesis Path-Downstream 1~1

1
[ 400877-57-8 ]
[ 637336-53-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 4h;	10% palladium/C (2.87 g, 2.7 mmol) was added to a stirred solution of methyl 1 -methyl- 4-nitro-1 H-pyrazole-3-carboxylate (p69, 7.15 g, 38.6 mmol) in methanol (250 ml_) and stirred at RT under H2 atmosphere for 4 hrs. The catalyst was filtered off and the solvent was evaporated under vacuum to afford methyl 4-amino-1 -methyl-1 H-pyrazole- 3-carboxylate (p70, 6 g, y= quant) as purple wax used as such in the next step. MS (/T7/z): 156.1 [MH]+
100%	With palladium on activated charcoal; hydrogen; In methanol; at 20℃; under 775.743 Torr; for 12h;Inert atmosphere;	To a solution of methyl 1-methyl-4-nitro-pyrazole-3-carboxylate (2 g, 10.8 mmol, CAS400877-57-8) in MeOH (20 mL) was added Pd/C (200 mg, 10% wt) under N2 atmosphere. The suspension was degassed and purged with H2 gas 3 times. The mixture was stirred under H2 (15 Psi) at rt for 12 hr. On completion, the reaction mixture was filtered and concentrated in vacuo to give the title compound (1.68 g, 100% yield) as a white solid. 1H NMR (400 MHz, CDCl3) delta 6.95 (s, 1H), 3.92 (s, 3H), 3.86 (s, 3H).
96%	palladium; In methanol;	Step 3 Preparation of 4-amino-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester A mixture of 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid methyl ester (500 mg, 2.7 mmol) and 10% palladium on carbon (50 mg) in methanol (25 mL) was subjected to 60 psi pressure of hydrogen gas in a Parr apparatus for 24 h. At this time, the reaction mixture was filtered through a pad of celite and washed with methanol. The filtrate was concentrated in vacuo to afford 4-amino-1-methyl-1H-pyrazole-3-carboxylic acid methyl ester (402 mg, 96%) as an off-white solid: 1H NMR (DMSO-d6, 300 MHz) delta7.10 (s, 1H), 4.65 (broad s, 2H), 3.73 (s, 3H), 3.72 (s, 3H).

96%	With hydrogen;palladium 10% on activated carbon; In methanol; under 3102.97 Torr; for 24h;	A mixture of [1-METHYL-4-NITRO-LH-PYRAZOLE-3-CARBOXYLIC] acid methyl ester (500 mg, 2.7 mmol) and 10% palladium on carbon [(50] mg) in methanol [(25] mL) was subjected to 60 psi pressure of hydrogen gas in a Parr apparatus for 24 h. At this time, the reaction mixture was filtered through a pad of celite and washed with methanol. The filtrate was concentrated in vacuo to afford [4-AMINO-1-METHYL-LH-PYRAZOLE-3-] carboxylic acid methyl ester (402 mg, 96%) as an off-white solid
95%	With hydrogen;palladium 10% on activated carbon; In methanol; under 30402.0 Torr;	240 mg (1.30 mM) of the compound obtained in Preparative Example 7 was dissolved in 5 ml of methanol, to which 24 mg of 10% palladium/charcoal was added dropwise, and the resulting mixture was stirred under hydrogen pressure of 40 atm for 30 minutes. After the reaction was terminated, the resulting reaction solution was filtered through cellite, and distilled under reduced pressure, to obtain 191 mg (95%) of the title compound.1H NMR (300 MHz, CDCl3) delta 3.86 (s, 3H), 3.92 (s, 3H), 6.91 (s, 1H).Mass: 155 (M+)
95%	With palladium on activated charcoal; In methanol; at 25℃; for 1h;	A solution of methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate (1.0 g, 5.41 mmol) and Pd/C (200 mg) in MeOH (60 mL) was stirred for 1 hour at 25C. Pd/C was filtered out and the filtrate was concentrated to give desired compound as a white solid (800 mg, 95%).
95%	With hydrogen;palladium 10% on activated carbon; In methanol; under 30402.0 Torr; for 0.5h;	240 mg (1.30 mM) of the compound obtained in Preparative Example 7 was dissolved in 5 ml of methanol, to which 24 mg of 10% palladium/ EPO <DP n="28"/>charcoal was added dropwise, and the resulting mixture was stirred under hydrogen pressure of 40 atm for 30 minutes. After the reaction was terminated, the resulting reaction solution was filtered through cellite, and distilled under reduced pressure, to obtain 191 mg (95%) of the title compound.1H NMR(SOOMHZ, CDCl3) delta 3.86(s, 3H), 3.92(s, 3H), 6.91(s, IH). Mass : 155(M+)
84%	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃;Inert atmosphere;	A solution of 1-methyl-4-nitro-1H-pyrazole-3-carboxylic acid methyl ester (4.8 g, 25.94 mmol) in dry MeOH (100 ml) was thoroughly purged with argon, treated with 10% Pd-C (2.7 g, 2.59 mmol), and again purged with argon. Then the reaction mixture was hydrogenated under a balloon pressure of hydrogen at rt for overnight. The reaction mixture was filtered through a bed of celite. The filtrate was concentrated and dried to give the title compound as gray - whitesolid (3.4 g, 84%), which was used in the next reaction step without further purification.
84%	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃;Inert atmosphere;	A solution of l-methyl-4-nitro-lH-pyrazole-3-carboxylic acid methyl ester (4.8 g, 25.94 mmol) in dry MeOH (100ml) was thoroughly purged with argon, treated with 10% Pd-C (2.7 g, 2.59 mmol), and again purged with argon. Then the reaction mixture was hydrogenated under a balloon pressure of hydrogen at rt for overnight. The reaction mixture was filtered through a bed of celite. The filtrate was concentrated and dried to give the title compound as gray-white solid (3.4 g, 84%), which was used in the next reaction step without further purification.
	With palladium 10% on activated carbon; hydrogen; In methanol; under 2068.65 Torr; for 1h;	Methyl-4-nitro-lH-pyrazole-3-carboxylate (5.0 g, 27.01 mmol)Added to a hydrogenation reaction flask containing 50mL of methanol,Pd / C (10%, 0.5 g) was added,40psi hydrogen pressure reaction 1.0h,TLC test showed that the reaction was completed,Suction filtration, Pd / C filtration, and concentrated under reduced pressure to give the crude product (3.72 g, 88.7%),The crude product was used without purification in the next reaction administered.
8.57 g	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; under 2327.23 Torr; for 6h;	B) Methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate To a solution of methyl 1-methyl-4-nitro-1H-pyrazole-3-carboxylate (10 g) in methanol (200 mL), palladium-carbon (10%) (2 g) was added, and the mixture was stirred at room temperature for 6 hours in a hydrogen atmosphere (45 psi). Palladium-carbon was filtered off, and then, the filtrate was concentrated to obtain the title compound (8.57 g). 1H NMR (400 MHz, CDCl3) delta 3.86 (3H, s), 3.92 (3H, s), 4.08 (2H, brs), 6.96 (1H, s).
	With palladium 10% on activated carbon; hydrogen; In methanol; at 20℃; for 4h;	10% palladium/C (2.87 g, 2.7 mmol) was added to a stirred solution of methyl 1-methyl- 4-nitro-1 H-pyrazole-3-carboxylate (p129, 7.15 g, 38.6 mmol) in methanol (250 ml_) and stirred at RT under H2 atmosphere for 4 hrs. The catalyst was filtered off and the solvent was evaporated under vacuum to afford methyl 4-amino-1-methyl-1 H-pyrazole- 3-carboxylate (p130, 6 g, y= quant) as purple wax used as such in the next step. MS (/T7/z): 156.1 [MH]+.

Reference： [1]Patent: WO2019/81939,2019,A1 .Location in patent: Page/Page column 78
[2]Patent: US2019/192668,2019,A1 .Location in patent: Paragraph 3146; 3147
[3]Patent: US2004/14766,2004,A1
[4]Patent: WO2003/106459,2003,A1 .Location in patent: Page 162
[5]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 979 - 984
[6]Patent: US2010/63106,2010,A1 .Location in patent: Page/Page column 11
[7]Patent: WO2017/15449,2017,A1 .Location in patent: Page/Page column 157
[8]Patent: WO2008/51047,2008,A1 .Location in patent: Page/Page column 25-26
[9]Patent: US2011/306589,2011,A1 .Location in patent: Page/Page column 53
[10]Patent: WO2011/154327,2011,A1 .Location in patent: Page/Page column 137
[11]Tetrahedron Letters,2009,vol. 50,p. 2624 - 2627
[12]Patent: CN107235906,2017,A .Location in patent: Paragraph 0130-0133
[13]Patent: EP3287441,2018,A1 .Location in patent: Paragraph 0294
[14]Patent: WO2019/43407,2019,A1 .Location in patent: Page/Page column 127

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P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 400877-57-8 ] {[proInfo.proName]}

Quality Control of [ 400877-57-8 ]

Related Doc. of [ 400877-57-8 ]

Product Details of [ 400877-57-8 ]

Calculated chemistry of [ 400877-57-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 400877-57-8 ]

Application In Synthesis of [ 400877-57-8 ]

[ 400877-57-8 ] Synthesis Path-Upstream 1~6

[ 400877-57-8 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 400877-57-8 ]

Esters

Nitroes

Related Parent Nucleus of [ 400877-57-8 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 400877-57-8 ]

Related Parent Nucleus of
[ 400877-57-8 ]