[ CAS No. 129768-28-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 129768-28-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 129768-28-1 ]

SDS Specification

Alternatived Products of [ 129768-28-1 ]

Product Details of [ 129768-28-1 ]

CAS No. :	129768-28-1	MDL No. :	MFCD03094951
Formula :	C₅H₃F₃N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIVNBJPTGRMGRS-UHFFFAOYSA-N
M.W :	180.08	Pubchem ID :	4193848
Synonyms :

Calculated chemistry of [ 129768-28-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.55
TPSA :	65.98 ?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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.1
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.15 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.96 mg/ml ; 0.0109 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.77 mg/ml ; 0.0321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 129768-28-1 ]

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 [ 129768-28-1 ]

* 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 [ 129768-28-1 ]
Downstream synthetic route of [ 129768-28-1 ]

[ 129768-28-1 ] Synthesis Path-Upstream 1~3

1
[ 881693-05-6 ]
[ 129768-28-1 ]

Yield	Reaction Conditions	Operation in experiment
84%	Stage #1: Cooling with ethanol-dry ice Stage #2: With hydrogenchloride In water	Ammonia (about 50ml) was condensed into a three-neck-flask in an ethanol-dry ice bath and 2-benzyl-5-trifiuoromethyl-2H-pyrazole-3-carboxylic acid (lOOmg, 3.70mmol) was added. To the solution sodium (about 260mg, 11.3mmol) was added in small portions until the blue color stayed for more then 5 minutes. The ammonia was evaporated overnight. Water was added and acidified with 2N HCl solution. The aqueous phase was extracted twice with ethyl acetate, the combined organic phases were dried over Na₂SO₄, the solvent was evaporated in vacuum to give 560mg 5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3.11mmol, 84percent) as a yellow solid that was used without further purification.MSr M = 179.0 (API-)
84%	Stage #1: Cooling with ethanol-dry ice	5-Trifluoromethyl-2H-pyrazole-3-carboxylic acid About 50 ml ammonia were condensed into a three-neck-flask in an ethanol-dry ice bath and 100 mg (3.70 mmol) 2-benzyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid were added. To the solution sodium was added in small portions until the blue color stayed for more then 5 minutes (about 260 mg, 11.3 mmol). The ammonia was evaporated overnight. Water was added and acidified with 2N HCl solution. The aqueous phase was extracted twice with ethyl acetate, the combined organic phases were dried over Na₂SO₄, the solvent was evaporated in vacuo to give 560 mg (3.11 mmol, 84percent) 5-trifluoromethyl-2H-pyrazole-3-carboxylic acid as a yellow solid that was used without further purification. MS: M=179.0 (API-)

Reference： [1] Patent: WO2007/68465, 2007, A1, . Location in patent: Page/Page column 30
[2] Patent: US2006/69145, 2006, A1, . Location in patent: Page/Page column 9; 14

2
[ 6833-82-5 ]
[ 129768-28-1 ]

Reference： [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 12, p. 2487 - 2495

3
[ 129768-30-5 ]
[ 129768-28-1 ]

Reference： [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 44, p. 6566 - 6574

[ 129768-28-1 ] Synthesis Path-Downstream 1~12

1
[ 881693-05-6 ]
[ 129768-28-1 ]

Yield	Reaction Conditions	Operation in experiment
84%		Ammonia (about 50ml) was condensed into a three-neck-flask in an ethanol-dry ice bath and 2-benzyl-5-trifiuoromethyl-2H-pyrazole-3-carboxylic acid (lOOmg, 3.70mmol) was added. To the solution sodium (about 260mg, 11.3mmol) was added in small portions until the blue color stayed for more then 5 minutes. The ammonia was evaporated overnight. Water was added and acidified with 2N HCl solution. The aqueous phase was extracted twice with ethyl acetate, the combined organic phases were dried over Na2SO4, the solvent was evaporated in vacuum to give 560mg 5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (3.11mmol, 84%) as a yellow solid that was used without further purification.MSr M = 179.0 (API-)
84%		5-Trifluoromethyl-2H-pyrazole-3-carboxylic acid About 50 ml ammonia were condensed into a three-neck-flask in an ethanol-dry ice bath and 100 mg (3.70 mmol) 2-benzyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid were added. To the solution sodium was added in small portions until the blue color stayed for more then 5 minutes (about 260 mg, 11.3 mmol). The ammonia was evaporated overnight. Water was added and acidified with 2N HCl solution. The aqueous phase was extracted twice with ethyl acetate, the combined organic phases were dried over Na2SO4, the solvent was evaporated in vacuo to give 560 mg (3.11 mmol, 84%) 5-trifluoromethyl-2H-pyrazole-3-carboxylic acid as a yellow solid that was used without further purification. MS: M=179.0 (API-)

Reference： [1]Patent: WO2007/68465,2007,A1 .Location in patent: Page/Page column 30
[2]Patent: US2006/69145,2006,A1 .Location in patent: Page/Page column 9; 14

2
[ 129768-28-1 ]
[ 5003-71-4 ]
[ 877402-84-1 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 20℃; for 0.75h;	To a solution of 500 mg (2.78 mmol) of 3-(trifluoromethyl)-lNo.-pyrazole-5-carboxylicacid, 682 mg (3.05 mmol) of 3-brornopropylamine hydrobromide, and 1.4 mL (1.04 g, 8.04 mmol) ofAr,W-diisopropylethylamine in 20 mL of dichloromethane were added 1.2 g (3.06 mmol) of O-(7-azabenzotriazol-l-yl)-N,]V,Af',7V'-tetramethyluromumhexafluorophosphate (HATU) and 459 mg (3.38mmol) of l-hydroxy-7-azabenzotriazole (HOAT). After being stirred at room temperature for 45 min, thereaction mixture was partitioned between dichloromethane and saturated sodium carbonate aqueoussolution. The organic phase was washed with 5% aqueous citric acid solution, then dried over sodiumsulfate, and concentrated. The residue was leached with dichloromethane containing a little methanol.Concentration of the organic extract yielded the title compound. LC-MS 300, 302 (M+l).

Reference： [1]Patent: WO2006/23750,2006,A2 .Location in patent: Page/Page column 64

3
[ 129768-28-1 ]
[ 22483-09-6 ]
[ 877402-80-7 ]

Yield	Reaction Conditions	Operation in experiment
75%		General procedure: CDI (3.90 g, 24 mmol) was added to a solution of acid 4a-d (20 mmol) in anhydrous acetonitrile (50 ml). The reaction mixture was stirred and heated at 60-70C for 3-4 h, then treated with 2,2-dimethoxyethan-1-amine (2.10 g, 20 mmol) and stirred at the same temperature for additional 2-3 h. The solvent was removed by evaporation, the residue was dissolved in ethyl acetate (60 ml), treated with aqueous 1 HCl solution (3×10 ml), the organic layer was separated, dried over anhydrous Na2SO4, evaporated, and air-dried. Products 5a-d were obtained as white crystalline powders.
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 20.0h;	A mixture of 500 mg (2.78 mmol) of 3-(trifiuoromethyl)-l//-pyrazole-5-carboxylic acid,0.333 mL (3.05 mmol) of aminoacetaldehyde dimethyl acetal, 588 mg (3.05 mmol) of l-(3-dimethylaminopropyl)-3-ethylcarbodiifnide hydrochloride (EDC), 510 mg (3.33 mmol) of 1-hydroxybenzotriazole (HOBT), 1.92 mL (11.1 mmol) of Af,Af-diisopropylethylamine, and 20 mL ofdichloromethane was stirred at room temperature for 20 h and then concentrated. Purification of theresidue by flash chromatography on silica gel (0-10% methanol in dichloromethane) afforded the titlecompound as a white solid. LC-MS 268 (M+l).

Reference： [1]Chemistry of Heterocyclic Compounds,2017,vol. 53,p. 1242 - 1247
Khim. Geterotsikl. Soedin.,2017,vol. 53,p. 1242 - 1247,6
[2]Patent: WO2006/23750,2006,A2 .Location in patent: Page/Page column 63

4
[ 129768-28-1 ]
5,6-diamino-3,3-dimethyl-1-(3-morpholin-4-yl-propyl)-1,3-dihydro-indol-2-one [ No CAS ]
7,7-dimethyl-5-(3-morpholin-4-yl-propyl)-2-(5-trifluoromethyl-2H-pyrazol-3-yl)-5,7-dihydro-1H-imidazo[4,5-f]indol-6-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34%		5,6-Diamino-3,3-dimethyl-l-(3-morpholin-4-yl-propyl)-l,3-dihydro-indol-2-one (198mg, 0.622mmol) and 5-trifiuoromethyl-2H-pyrazole-3-carboxylic acid (112mg, 0.622mmol) were mixed thoroughly. Polyphosphoric acid (4260mg,43.5mmol) and phosphorus pentoxide (460mg, 3.24mmol) were added and again mixed thoroughly by spatula. The mixture was heated to 1500C under a nitrogen atmosphere for 6h. After cooling to room temperature the reaction mixture was quenched with ice water (20ml) and the resulting suspension was adjusted to pH 7 - 8 by adding 25% aqueous ammonia. The aqueous phase was extracted with ethyl acetate, the combined organic phases were washed with water, dried over Na2SO4 and the solvent was evaporated in vacuo. The residue was washed with diethylether and dried in vacuum to yield 102mg 7,7-dimethyl-5-(3-morpholin-4-yl-propyl)-2- (5-trifluoromethyl-2H-pyrazol-3-yl)-5,7-dihydro-lH-imidazo[4,5-f] indol-6-one (34%). <n="34"/>MS: M = 463.1 (API+)1H-NMR (400 MHz, D.-DMSO): delta (ppm) = 1.33 (s, 6H), 1.78 (m, 2H), 2.30 (m, 6H), 3.57 (m, 4H), 3.79 (t, 2H), 7.18-7.28 (br m, 2H), 7.56 - 7.67 (br m, IH), 12.98 (br, IH), 14.64 (br, IH)

Reference： [1]Patent: WO2007/68465,2007,A1 .Location in patent: Page/Page column 32-33

5
[ 129768-28-1 ]
[ 1071874-94-6 ]
[ 1071875-10-9 ]

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 6471 - 6477

6
[ 129768-28-1 ]
[ 1276653-62-3 ]
[ 1276674-08-8 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; HATU; In dichloromethane; at 20℃; for 16.0h;	A. Preparation ofN-( cis-4-fluoro-4-( 3-fluoro-5-( trifluoromethyl)phenylsulfonyl) cyclohexyl)-3 -(trifluoromethyl)- lH-pyrazole-5-carboxamide (200)[00296] Cis-4-fluoro-4-(3-fluoro-5-(trifluoromethyl)phenylsulfonyl)cyclohexanamine hydrochloride (124) (500 mg, 1.32 mmol), 3-trifluoromethyl-lH- pyrazole-5-carboxylic acid (199) (238 mg, 1.32 mmol), HATU (668 mg, 1.8 mmol), and TEA (740 mu, 5.3 mmol) were stirred in DCM (15 mL) at room temperature for 16 hours. The reaction was diluted with DCM, washed sequentially with NH4C1 saturated solution and Na2HC03 saturated solution, dried (Na2S04), and concentrated in vacuo. The residue purified by automated flash chromatography (20% EtOAc/PE) to give N-(cis-4-fluoro-4-(3-fluoro-5-(trifluoromethyl)phenylsulfonyl) cyclohexyl)-3- (trifluoromethyl)-lH-pyrazole-5-carboxamide (200) (530 mg, 82%).

Reference： [1]Patent: WO2011/35159,2011,A1 .Location in patent: Page/Page column 110-111

7
[ 129768-28-1 ]
[ 1276653-62-3 ]
[ 1276674-26-0 ]

Reference： [1]Patent: WO2011/35159,2011,A1

8
[ 129768-28-1 ]
[ 1374862-87-9 ]

Reference： [1]Patent: WO2012/61926,2012,A1

9
[ 129768-28-1 ]
[ 1374864-36-4 ]

Reference： [1]Patent: WO2012/61926,2012,A1

10
[ 129768-28-1 ]
[ 1276662-70-4 ]

Reference： [1]Patent: WO2012/61926,2012,A1

11
[ 67-56-1 ]
[ 129768-28-1 ]
[ 6833-82-5 ]

Yield	Reaction Conditions	Operation in experiment
93%	With acetyl chloride; for 2.0h;Reflux;	Example 9. Procedure for the synthesis of 2-(trifluoromethyl)-5-(3-((3- (trifluo (5H)-one (34); Preparation of methyl 3-(trifluoromethyl)-lH-pyrazole-5-carboxylate (32); 3-(Trifluoromethyl)-lH-pyrazole-5-carboxylic acid (31) (1.0 g, 8.33 mmol) was stirred inMeOH (50 mL) at rt. AcCl (1.18 mL, 16.67 mmol) was added dropwise, and the reaction stirred at reflux for 2 hours. The reaction was concentrated in vacuo and partitioned between EtOAc and saturated NaHC03 solution. The organics were dried (Na2S04) and concentrated in vacuo to give methyl 3-(trifluoromethyl)-lH-pyrazole-5-carboxylate (32) (1.0 g, 93%); NMR (300 MHz, CDC13) delta 3.98 (s, 3H), 7.10 (s, 1 H). The product was used without purification.

Reference： [1]Patent: WO2012/61926,2012,A1 .Location in patent: Page/Page column 41

12
[ 129768-28-1 ]
[ 481066-00-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 6126 - 6135

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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. 129768-28-1 ] {[proInfo.proName]}

Quality Control of [ 129768-28-1 ]

Related Doc. of [ 129768-28-1 ]

Product Details of [ 129768-28-1 ]

Calculated chemistry of [ 129768-28-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 129768-28-1 ]

Application In Synthesis of [ 129768-28-1 ]

[ 129768-28-1 ] Synthesis Path-Upstream 1~3

[ 129768-28-1 ] Synthesis Path-Downstream 1~12

Technical Information

Related Functional Groups of [ 129768-28-1 ]

Fluorinated Building Blocks

Carboxylic Acids

Trifluoromethyls

Related Parent Nucleus of [ 129768-28-1 ]

Pyrazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 129768-28-1 ]

Related Parent Nucleus of
[ 129768-28-1 ]