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[ CAS No. 131747-42-7 ] {[proInfo.proName]}

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Chemical Structure| 131747-42-7
Chemical Structure| 131747-42-7
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Product Details of [ 131747-42-7 ]

CAS No. :131747-42-7 MDL No. :MFCD02180819
Formula : C7H4F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OKBHXGBLXDNJJD-UHFFFAOYSA-N
M.W : 191.11 Pubchem ID :14761453
Synonyms :

Calculated chemistry of [ 131747-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.2
TPSA : 50.19 ?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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 2.95
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.05 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.965 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.985 mg/ml ; 0.00515 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 131747-42-7 ]

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 [ 131747-42-7 ]

* 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 [ 131747-42-7 ]

[ 131747-42-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1620-72-0 ]
  • [ 131747-42-7 ]
  • 2
  • [ 131747-42-7 ]
  • [ 131747-53-0 ]
YieldReaction ConditionsOperation in experiment
Step 2 To a suspension OF 6-TRIFLUOROMETHYLPYRIDINE-2-CARBOXYLIC acid (2.53 g, 13.2 mmol) in THF (50 mL) cooled to-5 C was added triethylamine (1.84 mL, 13.2 mmol) followed by addition of ethyl CHLOROFORMATE (1.26 mL, 13.2 mmol) and the reaction mixture was stirred for 30 min at 0 C. Lithium borohydride (718 mg, 33 mmol) was added in portions, maintaining the temperature BELOW-5 C. After the addition was complete, the reaction was allowed to warm to room temperature and stirred for 1 h. Temperature was lowered to-5 C and methanol (10 mL) was added followed by addition of aqueous sodium hydroxide (10 mL, 10 %). After the addition of ethyl acetate (50 mL) and water (40 mL), dilute hydrochloric acid was added to obtain pH = 5.0. After washing aqueous layer thoroughly with ethyl acetate the combined organic extracts were dried over MGS04 and concentrated. Purification by flash column (30% EtOAc-Hexane) gave (6-trifluoromethylpyridin-2-yl) methanol (760 mg) as an oil.
Example 79: 2-r2-(Azetidin-3-yloxy)-4-chloro-phenoxynnethyl1-6-trifluoroiotainethyl- pyridine.; Step A: Preparation of (6-Trifluoronnethyl-pyridin-2-yl)-nnethanol.; To a solution of 6-trifluoromethyl-pyhdine-2-carboxylic acid (500 mg, 3 mmol) in dry THF at 0 0C, was added triethylamine (0.36 ml_, 2.6 mmol) followed by ethyl chloroformate (0.25 ml_, 2.6 mmol). After 30 min, LiBH4 (2 M in THF, 3.3 ml_, 6.5 mmol) was added. After an additional 30 min, the ice bath was removed. After 1 h, the reaction was cooled to 0 0C and quenched with MeOH followed by 1 N NaOH and EtOAc. The pH of the solution was adjusted to pH=5 with 1 N HCI and the mixture extracted with EtOAc (2X). The combined organic fractions were dried to provide the title compound that was used without further purification. 1H NMR (CDCI3): 7.89 (dd, J = 7.8, 7.8 Hz, 1 H), 7.61 (d, J = 7.7 Hz, 1 H), 7.51 (d, J = 7.9 Hz, 1 H), 4.85 (s, 2H).
Step 2; To a suspension of 6-trifluoromethylpyridine-2-carboxylic acid (2.53 g, 13.2 mmol) in THF (50 niL) cooled to -5 0C was added triethylamine (1.84 mL, 13.2 mmol) followed by addition of ethyl chloroformate (1.26 mL, 13.2 mmol) and the reaction mixture was stirred for 30 min at 0 0C. Lithium borohydride (718 mg, 33 mmol) was added in portions, maintaining the temperature below -5 0C. After the addition was complete, the reaction was allowed to warm to room temperature and stirred for 1 h. Temperature was lowered to -5 0C and methanol (10 mL) was added followed by addition of aqueous sodium hydroxide (10 mL, 10 %). After the addition of ethyl acetate (50 mL) and water (40 mL), dilute hydrochloric acid was added to obtain pH = 5.0. After washing aqueous layer thoroughly with ethyl acetate the combined organic extracts were dried over MgSO4 and concentrated. Purification by flash column (30% EtOAc-Hexane) gave (6-trifluoromethylpyridin-2-yl)methanol (760 mg) as an oil.
  • 3
  • [ 131747-42-7 ]
  • [ 1446502-11-9 ]
  • 4
  • [ 67-56-1 ]
  • [ 131747-42-7 ]
  • [ 155377-05-2 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; for 2h;Reflux; To a solution of 6-trifluoromethyl-pyridine-2-carboxylic acid (300 g, 1.57 mol) in methanol (2.25 L) is added SOCl2 (225 g, 1.88 mol) dropwise at room temperature, while maintaining room temperature. After addition, the mixture is heated to reflux and stirred for two hours then concentrated to remove the solvent. The crude product is diluted with ethyl acetate and washed with saturated NaHC03 solution. The organic layer is dried over anhydrous Na2SC>4 and concentrated to give 6-trifluoromethyl- pyridine-2-carboxylic acid methyl ester, LCMS: m z 206 (M+H)+.
With acetyl chloride; at 65 - 70℃;Inert atmosphere; [00270j Methanol is added to the reaction vessel under nitrogen atmosphere. 6- trifluoromethyl-pyridine-2-carboxylic acid (150 g, 0.785 mol) is added and dissolved at ambient temperature. Acetyl chloride (67.78 g, 0.863 mol) is added dropwise at a temperature below 45C. The reaction mixture is maintained at 65-70 C for about 2-2.5 h, and then concentrated at35-45 C under vacuum and cooled to 25-35 C. The mixture is diluted with ethyl acetate and rinsed with saturated NaHCO3 solution then rinsed with brine solution. The mixture is concentrated at temp 35-45 C under vacuum and cooled to 25-35 C, then rinsed with n-heptane and concentrated at temp 35-45 C under vacuum, then degassed to obtain brown solid, which is rinsed with n-heptane and stirred for 10-15 minute at 25-35 C. The suspension is cooled to -40 to -30 C while stirring, and filtered and dried to provide 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester.
With acetyl chloride; at 45 - 70℃;Inert atmosphere; Example 1, Step 2: preparation of 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester Methanol is added to the reaction vessel under nitrogen atmosphere. 6-trifluoromethyl- pyridine-2-carboxylic acid (150 g, 0.785 mol) is added and dissolved at ambient temperature. Acetyl chloride (67.78 g, 0.863 mol) is added dropwise at a temperature below 45 C. The reaction mixture is maintained at 65-70 C for about 2-2.5 h, and then concentrated at 35-45 C under vacuum and cooled to 25-35 C. The mixture is diluted with ethyl acetate and rinsed with saturated NaHC03 solution then rinsed with brine solution. The mixture is concentrated at temp 35-45 C under vacuum and cooled to 25-35 C, then rinsed with n- heptane and concentrated at temp 35-45 C under vacuum, then degassed to obtain brown solid, which is rinsed with n-heptane and stirred for 10-15 minute at 25-35 C. The suspension is cooled to -40 to -30 C while stirring, and filtered and dried to provide 6- trifluoromethyl-pyridine-2-carboxylic acid methyl ester.
With hydrogenchloride; In water; at 80℃; for 48h; To a solution of 6-trifluoromethyl-pyridine-2-carboxylic acid in methanol (770 ml) was added concentrated HC1 (6 ml). The mixture was stirred at 80C for 48 hours then concentrated to remove the volatile.The crude product was diluted with ethyl acetated and washed with Sat. NaHCO3 solution. Theorganic layer was dried with anhydrous Na2504 and concentrated to give6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester (10) as a white solid. LC-MS: m/z 206(M+H).
With acetyl chloride; at 45 - 70℃;Inert atmosphere; Methanol was added to the reaction vessel under nitrogen atmosphere. 6-trifluoromethyl-pyridine-2-carboxylic acid (150 g, 0.785 mol) was added and dissolved at ambient temperature. Acetyl chloride (67.78 g, 0.863 mol) was added dropwise at a temperature below 45C. The reaction mixture was maintained at 65-70C for about 2-2.5 h, and then concentrated at 3 5-45C under vacuum and cooled to 25-35C. The mixture was diluted with ethyl acetate and rinsed with saturated NaHCO3 solution then rinsed with brine solution. The mixture was concentrated at 3 5-45C under vacuum and cooled to 25-35C, then rinsed with nheptane and concentrated at 3 5-45C under vacuum, then degassed to obtain brown solid, which was rinsed with n-heptane and stirred for 10-15 minute at 25-35C. The suspension was cooled to -40 to -3 0C while stirring, and filtered and dried to provide 6-trifluoromethyl-pyridine-2- carboxylic acid methyl ester.
21 g With sulfuric acid; for 14h;Reflux; To a solution of 6-trifluoromethyl-pyridine-2-carboxylic acid (22 g, 1 equiv.) in methanol (200 mL) was added concentrated H2S04 (0.3 mL). The mixture was stirred at reflux for 14 hours and then cooled to ambient. Solid NaHCO3 (10 g) was added and the suspension was stirred for 30 minutes. The mixture was filtered and the filtrate was concentrated to remove the volatile. The crude product was diluted with ethyl acetated (200 mL) and dried with anhydrous Na2504. The mixture was filtered and concentrated to give 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester (2) as a waxy solid (21 g).
With acetyl chloride; at 45 - 70℃;Inert atmosphere; Methanol was added to the reaction vessel under nitrogen atmosphere. 6-trifluoromethyl-pyridine-2-carboxylic acid (150 g, 0.785 mol) was added and dissolved at ambient temperature. Acetyl chloride (67.78 g, 0.863 mol) was added dropwise at a temperature below 45 C. The reaction mixture was maintained at 65-70 C. for about 2-2.5 h, and then concentrated at 35-45 C. under vacuum and cooled to 25-35 C. The mixture was diluted with ethyl acetate and rinsed with saturated NaHC03 solution then rinsed with brine solution. The mixture was concentrated at 35-45 C. under vacuum and cooled to 25-35 C., then rinsed with n-heptane and concentrated at 35-45 C. under vacuum, then degassed to obtain brown solid, which was rinsed with n-heptane and stirred for 10-15 minute at 25-35 C. The suspension was cooled to -40 to -30 C. while stirring, and filtered and dried to provide 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester.
With sulfuric acid; at 65℃; for 10h; [1344] to a solution of 6-(trifluoromethyl)picolinic acid (10 g, 52.33 mmol) in MeOH (150 ml) was added H2SO4 (1.03 g, 10.47 mmol, 557.88 ul) dropwise. After stirred at 65 C for 10 hours, the mixture was cooled to room temperature, neutralized with a saturated aqueous NaHCO3 solution, and extracted with ch2c12 (70 ml x 3). The organic phases were combined, dried with anhydrous Na2SO4, and evaporated to afford crude intermediate compound 287a (9.20 g, 85.71% yield) as white solid. 1H NMR (400 mhz, CDCl3) delta 8.32 (d, = 8.0 hz, 1h), 8.09 - 8.05 (m, 1h), 7.88 (d, = 8.0 hz, 1h), 4.03 (s, 3h).
With acetyl chloride; at 45 - 70℃;Inert atmosphere; Example 2, Step 2: Preparation of 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester Methanol was added to the reaction vessel under nitrogen atmosphere. 6-trifluoromethyl-pyridine-2-carboxylic acid (150 g, 0.785 mol) was added and dissolved at ambient temperature. Acetyl chloride (67.78 g, 0.863 mol) was added dropwise at a temperature below 45 C. The reaction mixture was maintained at 65-70 C. for about 2-2.5 h, and then concentrated at 35-45 C. under vacuum and cooled to 25-35 C. The mixture was diluted with ethyl acetate and rinsed with saturated NaHCO3 solution then rinsed with brine solution. The mixture was concentrated at 35-45 C. under vacuum and cooled to 25-35 C., then rinsed with n-heptane and concentrated at 35-45 C. under vacuum, then degassed to obtain brown solid, which was rinsed with n-heptane and stirred for 10-15 minute at 25-35 C. The suspension was cooled to -40 to -30 C. while stirring, and filtered and dried to provide 6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester.
With thionyl chloride; for 12h;Reflux; 6-Trifluoromethylpyridine-2-carboxylic acid (25 g, 130.8 mmol) was dissolved in 300 mL of methanol.Thionyl chloride(23.3 g, 196.2 mmol), the mixture was heated and refluxed for 12 h. The reaction solution is concentrated and dried.Add saturated sodium bicarbonate solution to adjust the pH, and extract with ethyl acetate.Dry over anhydrous sodium sulfate and concentrate to give the title compound.
With thionyl chloride; for 12h;Reflux; 6-Trifluoromethylpyridine-2-carboxylic acid (25 g, 130.8 mmol) was dissolved in 300 mL of methanol, and thionyl chloride (23.3 g, 196.2 mmol) was added dropwise. After addition, the mixture was refluxed for reaction for 12 h. The resultant solution was concentrated untill dry, and saturated sodium hydrogen carbonate solution was added to adjust the pH, and then the resultant was extracted with ethyl acetate, dried over anhydrous sodium sulfate to give the title compound.
With thionyl chloride; for 12h;Reflux; 6-trifluoromethylpyridine-2-carboxylic acid(25g, 130.8mmol) dissolved in 300mL of methanol,Thionyl chloride (23.3 g, 196.2 mmol) was added dropwise.The mixture was heated to reflux for 12 h. The reaction solution is concentrated and dried.Add saturated sodium bicarbonate solution to adjust the pH,Extracted with ethyl acetate and dried over anhydrous sodium sulfate.Concentrated to give the title compound.
With thionyl chloride; for 12h;Reflux; 6-Trifluoromethylpyridine-2-carboxylic acid (25 g, 130.8 mmol) was dissolved in 300 mL of methanol, and thionyl chloride (23.3 g, 196.2 mmol) was added dropwise, and the mixture was refluxed for 12 h. The reaction solution is concentrated and dried.Add the saturated sodium bicarbonate solution to adjust the pH, extract with ethyl acetate and dry over anhydrous sodium sulfate.Concentrated to give the title compound.
With thionyl chloride; at 12℃;Reflux; 6-Trifluoromethylpyridine-2-carboxylic acid (25 g, 130.8 mmol) was dissolved in 300 mL of methanol.Thionyl chloride (23.3 g, 196.2 mmol) was added dropwise, and the mixture was heated under reflux for 12 h.The reaction mixture was concentrated to dryness.ConcentratedTitle compound.
With thionyl chloride; for 12h;Reflux; 6-Trifluoromethylpyridine-2-carboxylic acid (25 g, 130.8 mmol) was dissolved in 300 mL of methanol, and thionyl chloride (23.3 g, 196.2 mmol) was added dropwise, and the mixture was refluxed for 12 h. The reaction mixture was concentrated to dryness.

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; ;