天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 4331-28-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4331-28-6
Chemical Structure| 4331-28-6
Structure of 4331-28-6 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 4331-28-6 ]

Related Doc. of [ 4331-28-6 ]

Alternatived Products of [ 4331-28-6 ]
Product Citations

Product Details of [ 4331-28-6 ]

CAS No. :4331-28-6 MDL No. :MFCD01693708
Formula : C3H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :KZDSLIPVDTVHLL-UHFFFAOYSA-N
M.W : 119.55 Pubchem ID :78034
Synonyms :

Calculated chemistry of [ 4331-28-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.96
TPSA : 54.7 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : -0.68
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.93
Solubility : 14.1 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 47.7 mg/ml ; 0.399 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 20.6 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 4331-28-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4331-28-6 ]

* 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.

  • Downstream synthetic route of [ 4331-28-6 ]

[ 4331-28-6 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1426921-32-5 ]
  • [ 4331-28-6 ]
  • 2-cyclopropylmethoxy-5-[2-(1H-pyrazol-4-ylamino)pyridin-4-yl]-benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
26.6 mg With tris-(dibenzylideneacetone)dipalladium(0); lithium hexamethyldisilazane; In tetrahydrofuran; tert-butyl alcohol; at 140.0℃; for 2h;Inert atmosphere; A solution of 5-(2-chloropyridin-4-yl)-2-cyclopropylmethoxybenzonitrile (0.25 g, 0.0878 mmol) in t-butanol (5 ml) is degassed with nitrogen for 5 min. 1H-Pyrazol-4-ylamine hydrochloride (0.12 g, 1.08 mmol), Josiphos (24.3 mg, 0.00439 mmol) and tris(dibenzylideneacetone)dipalladium(0) (40.0 mg, 0.00439 mmol) is then added. A solution of 1.6M lithium bis(trimethylsilyl)amide in THF (0.35 g, 2.1 mmol) is added dropwise. The mixture is irradiated in the microwave at 140 C. for 2 h. 30 ml of water are then added, and the mixture is filtered. The crude product is purified by chromatography, giving 26.6 mg of the desired product as brown solid; [0540] 1H NMR (400 MHz, DMSO-d6): delta [ppm] 12.47 (bs, 1H), 8.80 (s, 1H), 8.13 (d, J=5.36 Hz, 1H), 8.04 (d, J=2.16 Hz, 1H), 7.92 (dd, J=2.24, 8.82 Hz, 2H), 7.54 (bs, 1H), 7.34 (d, J=8.92 Hz, 1H), 6.92 (d, J=5.28 Hz, 1H), 6.86 (s, 1H), 4.06 (d, J=7.00 Hz, 2H), 1.23-1.30 (m, 1H), 0.59-0.63 (m, 2H), 0.31-0.39 (m, 2H); [0541] LCMS: (method A) 332 (M+H), RT. 3.25 min; [0542] HPLC: (method A) RT. 3.23 min.
  • 2
  • [ 2075-46-9 ]
  • [ 63680-90-0 ]
  • [ 4331-28-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; triethylsilane; Pd/Al2O3; In ethanol; water; at 15.0℃; for 73h;Inert atmosphere; A 1000-mL, multi-neck cylindrical jacketed reactor, fitted with a mechanical stirrer, temperature probe and nitrogen inlet, was charged with 4-nitropyrazole (50.0 g, 429 mmol) and palladium on alumina (5 wt %, 2.5 g). Ethanol (150 mL) was added, followed by a slow addition of concentrated hydrochloric acid (37 wt %, 180 mL). The reaction was cooled to 15 C., and triethylsilane (171 mL, 1072 mmol) was added slowly via addition funnel over 1 hour, while maintaining the internal temperature at 15 C. The reaction was stirred at 15 C. for 72 hours, after which the reaction mixture was filtered through a Celite pad and the pad was rinsed with warm ethanol (40 C., 2×100 mL). The combined filtrates were separated and the aqueous layer (bottom layer) was concentrated to 100 mL. Acetonitrile (200 mL) was added and the resulting suspension was stirred at 20 C. for 1 hour and filtered. The filter cake was rinsed with acetonitrile (2×100 mL) and dried under vacuum at 20 C. to afford a white solid (10:1 mixture of 1a and 1H-pyrazol-4-amine, 65.5 g, 99%): 1H NMR (400 MHz, DMSO-d6) delta 10.52 (bs, 3H), 8.03 (s, 1H); EIMS m/z 117 ([M]+).
  • 3
  • [ 944709-42-6 ]
  • [ 4331-28-6 ]
  • 6-bromo-N-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With triethylamine; In N,N-dimethyl-formamide; at 95℃; for 18h; 6,8-dibromo-[1,2,4]triazolo[1,5-a]pyrazine (22.1 g, 80 mmol) and 1H-pyrazol-4-aminehydrochloride (10.0 g, 84 mmol) were combined in DMF (398 mL). Triethylamine (33.3 mL, 239mmol) was added and the mixture was heated to 95 °C for 18 h. The reaction mixture was thencooled to ambient temperature and concentrated under reduced pressure. The residue was suspendedin water (300 mL) and sonicated and filtered. Trituration in ether provided 6-bromo-N-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (19.3 g, 68.9 mmol, 87percent); 1H NMR (400MHz, DMSO-d6) delta 12.67 (s, 1H), 10.65 (s, 1H), 8.54 (s, 1H), 8.10 (s, 1H), 7.82 (s, 1H).
  • 4
  • [ 4331-28-6 ]
  • (R)-2-(methylcarbamoyl)-6-(1-phenylethyl)isonicotinic acid [ No CAS ]
  • (R)-N<SUP>2</SUP>-methyl-6-(1-phenylethyl)-N<SUP>4</SUP>-(1H-pyrazol-4-yl)pyridine-2,4-dicarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃; for 2.75h; To a mixture of (R)-2-(methylcarbamoyl)-6-(1-phenylethyl)isonicotinic acid (53.7 mg, 0.19 mmol),HATU (86.7 mg, 0.23 mmol) and 1H-pyrazol-4-amine, hydrochloride (28.9 mg, 0.24 mmol) in DMF (1mL) was added DIPEA (0.132 mL, 0.76 mmol). The resulting dark grey solution was stirred at rt for2.75 h. The reaction mixture was diluted with DMSO (2 mL) and directly purified by MDAP (3 mLinjection, high pH). The required fractions (fractions 1 and 2) were combined and evaporated in vacuoto give the desired product as a light yellow solid - (R)-N2-methyl-6-(1-phenylethyl)-N4-(1H-pyrazol-4-yl)pyridine-2,4-dicarboxamide (39.9 mg, 0.11 mmol, 61 % yield)LCMS (2 mm High pH): Rt = 0.92 mi [MH]+ = 350.3.
  • 5
  • [ 4331-28-6 ]
  • (±)-2-(methoxy(phenyl)methyl)-6-(methylcarbamoyl)isonicotinic acid [ No CAS ]
  • (+/-)-6-(methoxy(phenyl)methyl)-N<SUP>2</SUP>-methyl-N<SUP>4</SUP>-(1H-pyrazol-4-yl)pyridine-2,4-dicarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% 2-(Methoxy(phenyl)methyl)-6-(methylcarbamoyl)isonicotinic acid (150 mg, 0.50 mmol) was added to a dry flask. DMF (2 mL) was added, followed by HATU (228 mg, 0.60 mmol) and 1H-pyrazol-4-amine, hydrochloride (59.7 mg, 0.50 mmol). The reaction was stirred for 2 mm and then DIPEA (0.262 mL,1.498 mmol) was added. The reaction was stirred at rt for 30 mm. The reaction mixture was added directly to 3 x LCMS vials, diluting with DMS0/Me0H and purified by 3 x MDAP (High pH). Theappropriate fractions were concentrated in vacuoto afford the desired product as a yellow solid - (+1- )-6-(methoxy(phenyl)methyl)-N2-methyl-N4-( 1 H-pyrazol-4-yl)pyridine-2,4-dicarboxamide (100 mg, 0.27 mmol, 55 % yield)LCMS (2 mm Formic): Rt = 0.82 mi [MH]+ = 366.3.1H NMR (400 MHz, DMS0-d6) O ppm 12.69 (br. s., 1 H) 10.92 (5, 1 H), 8.67 (q, J=4.8 Hz, 1H), 8.45 (d, J=1.7 Hz, 1 H), 8.17 (d, J=1.5 Hz, 1 H), 8.04 (br. 5., 1 H), 7.72 (br. 5., 1 H), 7.51 (d, J=7.1 Hz, 2 H), 7.36 (t, J=7.5 Hz, 2 H), 7.24 - 7.31 (m, 1 H), 5.52 (5, 1 H), 3.39 (5, 3 H), 2.88 (d, J=4.9 Hz, 3 H)
  • 6
  • [ 4331-28-6 ]
  • 2-benzyl-6-(methylcarbamoyl)isonicotinic acid [ No CAS ]
  • 6-benzyl-N<SUP>2</SUP>-methyl-N<SUP>4</SUP>-(1H-pyrazol-4-yl)pyridine-2,4-dicarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃; for 3.5h; To a mixture of 2-benzyl-6-(methylcarbamoyl)isonicotinic acid (251.8 mg, 0.93 mmol) and HATU(565.5 mg, 1.49 mmol) was added <strong>[4331-28-6]1H-pyrazol-4-amine hydrochloride</strong> (166.0 mg, 1.39 mmol) andDMF (4 mL). DIPEA (0.570 mL, 3.26 mmol) was added and the mixture was stirred at rt for 3.5 h.The mixture was concentrated under a stream of nitrogen and then diluted with acetonitrile to a totalvolume of 5 mL and directly purified by MDAP (5 x 1 mL injection; high pH) and the required fractions(fraction 1 from each run) were evaporated under a stream of nitrogen. The residues were eachredissolved in methanol ( 5 mL), combined into a tarred vial and the solvent evaporated under a stream of nitrogen to give a pale yellow solid - 6-benzyl-N2-methyl-N4-(1H-pyrazol-4-yl)pyridine-2,4- dicarboxamide (198.9 mg, 0.59 mmol, 64 % yield)LCMS (2 mm High pH): Rt = 0.85 mi [MH]+ = 336.1.1H NMR (400 MHz, DMSO-d6) O ppm 12.71 (br. 5., 1 H), 10.88 (s, 1 H), 8.78 (q, J=4.5 Hz, 1H), 8.40 (d, J=1.5 Hz, 1 H), 8.02 (br. 5., 1 H), 7.90 (d, J=1.5 Hz, 1 H), 7.70 (br. 5., 1 H), 7.36 - 7.41 (m, 2 H), 7.29 - 7.36 (m, 2 H), 7.19 - 7.26 (m, 1 H), 4.25 (s, 2 H), 2.88 (d, J=4.9 Hz, 3 H)
  • 7
  • [ 4331-28-6 ]
  • (S)-2-(methylcarbamoyl)-6-(1-phenylethyl)isonicotinic acid [ No CAS ]
  • (S)-N<SUP>2</SUP>-methyl-6-(1-phenylethyl)-N<SUP>4</SUP>-(1H-pyrazol-4-yl)pyridine-2,4-dicarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% With N-ethyl-N,N-diisopropylamine; O-(benzotriazol-1-yl)-N,N,N,N-tetramethyluroniumhexafluorophosphate; In N,N-dimethyl-formamide; at 20.0℃; for 2h; To a mixture of (S)-2-(methylcarbamoyl)-6-(1-phenylethyl)isonicotinic acid (80.5 mg, 0.28 mmol) and HATU (172.0 mg, 0.45 mmol) was added <strong>[4331-28-6]1H-pyrazol-4-amine hydrochloride</strong> (51.6 mg, 0.43 mmol) and DMF (1.8 mL). DIPEA (0.173 mL, 0.99 mmol) was added and the mixture was stirred at rt for 2 h. The mixture was concentrated under a stream of nitrogen and diluted with acetonitrile to a total volume of 2 mL and directly purified by MDAP (2 x 1 mL injection; formic) and the required fractions (fraction 1 from both runs) were combined and evaporated in vacuo. The residue was redissolved inmethanol ( 6 mL) and transferred to a tarred vial, the solvent evaporated under a stream of nitrogen and the residue dried in vacuo to give the desired product as a yellow solid, (S)-N2-methyl-6-(1- phenylethyl)-N4-( 1 H-pyrazol-4-yl)pyridine-2,4-d icarboxamide (87.5 mg, 0.25 mmol, 88 % yield)LCMS (2 mm Formic): Rt = 0.91 mi [MH]+ = 350.3.1H NMR (400 MHz, DMSO-d6) O ppm 10.87 (5, 1 H) 8.80 (d, J=4.2 Hz, 1 H), 8.38 (5, 1 H) 7.80 - 7.96(m, 3 H), 7.43 (d, J=7.6 Hz, 2 H), 7.31 (t, J=7.2 Hz, 2 H), 7.13 - 7.25 (m, 1 H), 4.45 (q, J=6.6 Hz, 2 H), 2.91 (d, J=3.9 Hz, 3 H), 1.74 (d, J=6.8 Hz, 3 H)
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 4331-28-6 ]

Amines

Chemical Structure| 28466-26-4

[ 28466-26-4 ]

4-Aminopyrazole

Similarity: 0.97

Chemical Structure| 1063734-49-5

[ 1063734-49-5 ]

1-Methyl-1H-pyrazol-4-amine dihydrochloride

Similarity: 0.84

Chemical Structure| 127107-23-7

[ 127107-23-7 ]

1-Methyl-1H-pyrazol-4-amine hydrochloride

Similarity: 0.84

Chemical Structure| 69843-13-6

[ 69843-13-6 ]

1-Methyl-1H-pyrazol-4-amine

Similarity: 0.82

Chemical Structure| 1896159-87-7

[ 1896159-87-7 ]

N,1-Dimethyl-1H-pyrazol-4-amine dihydrochloride

Similarity: 0.80

Related Parent Nucleus of
[ 4331-28-6 ]

Pyrazoles

Chemical Structure| 28466-26-4

[ 28466-26-4 ]

4-Aminopyrazole

Similarity: 0.97

Chemical Structure| 1063734-49-5

[ 1063734-49-5 ]

1-Methyl-1H-pyrazol-4-amine dihydrochloride

Similarity: 0.84

Chemical Structure| 127107-23-7

[ 127107-23-7 ]

1-Methyl-1H-pyrazol-4-amine hydrochloride

Similarity: 0.84

Chemical Structure| 69843-13-6

[ 69843-13-6 ]

1-Methyl-1H-pyrazol-4-amine

Similarity: 0.82

Chemical Structure| 1896159-87-7

[ 1896159-87-7 ]

N,1-Dimethyl-1H-pyrazol-4-amine dihydrochloride

Similarity: 0.80

; ;