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[ CAS No. 39890-95-4 ] {[proInfo.proName]}

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Chemical Structure| 39890-95-4
Chemical Structure| 39890-95-4
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Quality Control of [ 39890-95-4 ]

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Product Details of [ 39890-95-4 ]

CAS No. :39890-95-4 MDL No. :MFCD00042226
Formula : C6H3ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 181.54 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 39890-95-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.25
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 3.91
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.188 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.464 mg/ml ; 0.00256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0541 mg/ml ; 0.000298 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 39890-95-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 39890-95-4 ]

* 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 [ 39890-95-4 ]

[ 39890-95-4 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 75-61-6 ]
  • [ 39890-95-4 ]
  • [ 455-00-5 ]
  • [ 133391-67-0 ]
  • 2-Heptafluoropropyl-6-trifluoromethyl-pyridine [ No CAS ]
  • 2
  • [ 39890-95-4 ]
  • [ 205444-22-0 ]
YieldReaction ConditionsOperation in experiment
42% To a cooled (-100C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a lOmL of THF solution of 2-chloro-6- (trifluoromethyl) pyridine (9.5 g, 52 mmol). After two hours, the temperature was raised to -78C and a 10 mL solution of iodine in THF (13 g, 52 mmol) was added. After 1 hour, the reaction was poured into water and extracted with DCM. The combined DCM layers were washed with brine, dried over sodium sulfate, and concentrated in vacuo to provide 14.9 g of a mixture of 6-chloro-3-iodo-2-(trifluoromethyl)pyridine and 2-chloro-4-iodo-6- (trifluoromethyl)pyridine. This crude material was resubjected to LDA as follows. To a cooled (-78C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a 30 mL solution of the preceding crude mixture in THF. After three hours, the reaction mixture was poured in water and extracted with DCM. The DCM layers were washed with brine, dried (MgSC^), concentrated in vacuo, and purified via silica gel chromatography (0-20% EtOAc/hexanes) to afford Intermediate 9A as a white solid (6.9 g, 42%). l NMR (CDC13): delta 7.96 (s, 1H), 7.95 (s, 1H).
  • 3
  • [ 110-85-0 ]
  • [ 39890-95-4 ]
  • [ 127561-18-6 ]
YieldReaction ConditionsOperation in experiment
81.4% In acetonitrile; a. 54.4 g of 2-chloro-6-trifluoromethyl pyridine are dissolved into a mixture of 350 ml of acetonitrile and 77.4 g of anhydrous piperazine. The mixture is filtered and washed with acetonitrile. The solvent is evaporated. The residue is taken up with dichloromethane and washed with water. The solution is dried over magnesium sulfate. The solvent is evaporated and the residue distilled, to obtain 56.4 g of 1-[6-(trifluoromethyl)-2-pyridinyl]piperazine (81.4% yield), having a boiling point of 103 C. at 0.05 mm Hg.
81.4% In acetonitrile; a. 54.4 g of 2-chloro-6-trifluoromethyl pyridine are dissolved into a mixture of 350 ml of acetonitrile and 77.4 g of anhydrous piperazine. The mixture is filtered and washed with acetonitrile. The solvent is evaporated. The residue is taken up with dichloromethane and washed with water. The solution is dried over magnesium sulfate. The solvent is evaporated and the residue distilled, to obtain 56.4 g of 1-[6-(trifluoromethyl)-2-pyridinyl]piperazine (81.4% yield), having a boiling point of 103 C at 0.05 mm Hg.
With triethylamine; In DMF (N,N-dimethyl-formamide); at 100.0℃; A solution of 2-chloro-6-(trifluoromethyl)pyridine (1.0 g, 5.5 mmol), piperazine (1.4 g, 16.0 mmol), and triethylamine (1.5 mL, 11.0 mmol) were mixed in DMF (10 mL) in a dealed tube. The mixture was heated at 100 C. overnight. The reaction mixture was concentrated and chromatographed on silica gel (ethyl acetate to EA/MeOH/Et3N=9:1:0.5) to give 1.05 g of the desired product. MS calculated for C10H12F3N3: (M+H) 232.1; found 232.1.
  • 4
  • aqueous potassium hydroxide [ No CAS ]
  • [ 7664-93-9 ]
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
YieldReaction ConditionsOperation in experiment
92% With potassium hydroxide; sodium chloride; EXAMPLE 1 This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reacting 2-chloro-6-trifluoromethylpyridine with aqueous potassium hydroxide at 150° C. under autogenous pressure. 2-Chloro-6-trifluoromethylpyridine (10.0 g; 55.1 mmol; 1 equiv) was charged to a 100 ml Hastelloy C Parr reactor, the reactor sealed and pressure tested with nitrogen. When a sealed system had been achieved, the pressure was released, the reactor resealed, and heated to 150° C. Potassium hydroxide solution (10percent strength; 68.0 g; 121.1 mmol; 2.2 equiv) was added via an HPLC pump over 1 hour, while the mixture was maintained at 150° C. Addition of base caused the pressure to rise to 5 bar. The reaction mixture was held at this temperature and pressure for a further 5 hours. Following this period the reactor was cooled, dismantled and sodium chloride (5 g) added. The solution was cooled to 5° C., acidified to pH 5-6 by the addition of concentrated sulphuric acid, filtered and pulled dry. The filter cake was washed with water (10 g), pulled dry, discharged and allowed to dry overnight to afford 2-hydroxy-6-trifluoromethylpyridine as a colourless powder (9.5 g; 95percent strength; 92percent isolated yield).
  • 5
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
YieldReaction ConditionsOperation in experiment
80.8% With potassium hydroxide; In tert-butyl alcohol; at 70℃; for 8h; (3), 1500 g of t-butanol, 140 g of potassium hydroxide and 2-chloro-6-trifluoromethylpyridine prepared in step (2) were added to a 3 L reaction flask, and the temperature was raised to 70 ° C,Insulation reaction 8 hours,After completion of the reaction, tert-butanol was removed under reduced pressure, 550 g of ethyl acetate and 550 g of water were added and stirred,The organic layer was washed with 370 g of saturated brine, dried over 100 g of anhydrous sodium sulfate, and the ethyl acetate was removed by steaming To give crude 172.4 g;(4), the crude product prepared in step (3) was added to 150 g of ethyl acetate, heated to 70 ° C, stirred and dissolved, and 1200 g of petroleum ether was added dropwise,After the addition of petroleum ether, the mixture was cooled to 2 ° C, solid crystals were precipitated, and the solid was filtered. The solid was washed with 50 g of petroleum ether and dried at 70 ° C,To obtain 131.2 g of 2-hydroxy-6-trifluoromethylpyridine as a pale yellow solid powder in a yield of 80.8percent.
73% With sodium hydroxide; EXAMPLE 2 This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reacting 2-chloro-6-trifluoromethylpyridine with aqueous sodium hydroxide at 150° C. under autogenous pressure. 2-Chloro-6-trifluoromethylpyridine (8.05 g at 98percent strength; 43.2 mmol; 1 equiv) was charged to a Parr reactor, pressure tested at 100 psi. The pressure was released and the reactor heated to 150° C. Sodium hydroxide solution (9.823percent strength; 40.1 g; 98.5 mmol; 2.28 equiv) was added via an HPLC pump over 2 hours 20 minutes and the reaction mixture maintained at 150° C. for a further 4 hours. The mixture was cooled, unreacted 2-chloro-6-trifluoromethylpyridine extracted with methylene chloride, and the aqueous phase acidified with hydrochloric acid and filtered to afford 2-hydroxy-6-trifluoromethylpyridine (5.615 g; 93percent strength; 73percent isolated yield). Further product was obtained by extraction of the filtrates with methylene chloride.
2-chloro-6-trifluoromethylpyridine(? 99percent) 750 kg (4.01 Kmol) and1100kg-2000kg water is added to the reactorThen add 950 kg (9.15 Kmol) of potassium hydroxide (95percent).Potassium hydroxide can also be first formulated into an aqueous solution and put into the reactor.Raise the temperature to 120-170°C and stir the reaction at a pressure of about 0.3-0.8 MPa for 8 hours.After the sample is qualified (the content of 2-chloro-6-trifluoromethylpyridine is less than 0.1percent), it is transferred to the neutralizer.Transfer to the former neutralization kettle and add a certain amount of water first, and add 1500-3000kg of water to the medium capacity kettle.The amount of water added in the neutralization tank can be adjusted appropriately after the neutralization and the pulp concentration. The amount of water is too less than the pulp concentration is not conducive to stirring and discharging.The volume of water that has passed through the Ambassador has increased. After the material is transferred, it is neutralized with hydrochloric acid and the pH is 5-6.Neutralization process temperature control is less than 30 °C,After neutralization and cooling to 5-10°C,After centrifuging, the material enters the washing kettle.After adding 2000kg of water and water, it is centrifuged twice.The material is dried after the second centrifugation.Dry to give 2-hydroxy-6-trifluoromethylpyridine.
  • 6
  • 2-fluoro-6-(trifluoromethyl)pyridine [ No CAS ]
  • [ 39890-95-4 ]
  • [ 34486-06-1 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogenchloride; In water; EXAMPLE 8 This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reacting a 95:5 mixture of 2-fluoro-6-trifluoromethylpyridine and 2-chloro-6-trifluoromethylpyridine with aqueous potassium hydroxide at 115-130° C. Potassium hydroxide flake (95percent, 25.9 g, 2.22 mole equivalents) and water (24.6 g, 6.84 mole equivalents) were charged to a 250 ml round bottomed flask fitted with a condenser, agitator and (contents thermometer. The contents were stirred to give a solution and heated to 130° C. (reflux). A mixture of 2-fluoro-6-trifluoromethylpyridine (99.2percent, 31.6 g, 0.95 mole equivalents) and 2-chloro-6-trifluoromethylpyridine (100percent, 1.8 g, 0.05 mole equivalents) was add d dropwise over 1 hour maintaining a gentle reflux (115-120° C.). When the addition was complete the reaction mixture was held for 4 hours at 115° C. (reflux). The reaction mixture was cooled to 50° C. and water (79 g) added. Hydrochloric acid (approximately 27.4 g, 36percent strength) was then added dropwise over 30 minutes maintaining a temperature of 50° C. to give a pH of 5. The resulting slurry was stirred for a further 10 minutes at 50° C. and then cooled to 0-5° C. and the pH readjusted to 5. The slurry was held for a further 30 minutes at 0-5° C. The product was filtered and displacement washed with water (37 g). The title product was then dried under vacuum at 40° C.: isolated dry weight 31.7 g, yield 97percent (assuming a product strength of 100percent).
In water; EXAMPLE 6 This Example illustrates the preparation of 2-hydroxy-6-trifluoromethylpyridine by reading a 50:50 mixture of 2-fluoro-6-trifluoromethylpyridine and 2-chloro-6-trifluoromethylpyridine with aqueous potassium hydroxide at 150° C. Potassium hydroxide flake (95percent, 82.1 g, 13.9 mole equivalents) and water (19.5 g) were charged to a 250 ml round bottom flask fitted with a condenser, agitator and contents thermometer. The contents were stirred to give a solution. 2-Fluoro-6-trifluoromethyl-pyridine (99.7percent, 8.27 g, 0.5 mole equivalents) and 2-chloro-6-trifluoromethylpyridine (99.0percent, 9.17 g, 0.5 mole equivalents) were added and the reaction mixture heated to 150° C. and held for 2 hours. The reaction mixture was sampled and analyzed and found to contain 0.6percent, 2-fluoro-6-trifluoromethylpyridine and 99.4percent 2-hydroxy-6-trifluoromethylpyridine.
  • 7
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 39890-95-4 ]
  • [ 155377-05-2 ]
YieldReaction ConditionsOperation in experiment
96% With triethylamine;1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; at 60℃; for 17h; Add palladium(II) acetate (200 mg, 2 w/w%) and l,l '-bis(diphenylphosphino)ferrocene (dppf) (400 mg, 4 w/w%) to a solution of 2-chloro-6-trifluoromethyl-pyridine (10.0 g, 55.1 mmol) in methanol (30 mL). To the orange solution add triethylamine (8.45 mL, 60.6 mmol). Purge the mixture with nitrogen and then maintain under an atmosphere of carbon monoxide (40 psig) at 60 0C for 17 h. Cool to ambient temperature and concentrate under a reduced pressure. Dissolve the solid in tert-butylmethyl ether (70 mL). Filter the resulting slurry over silica gel (10 g) and diatomaceous earth (10 g).Concentrate the filtrate to afford the title compound as a light orange solid (10.8 g, 96%). 1H NMR (399.84 MHz, DMSO d6): 8.31-8.27 (m, IH), 8.14 (dd, J= 2.4, 6.4 Hz, 2H), 3.91 (s, 3H). HRMS (ESI) m/z (M+H)+ calcd for C8H7F3NO2: 206.0423, found 206.0422.
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; at 60℃; for 22h; Step 1: Preparation of 6-trifluomethyl-pyridine-2-carboxylic acid methyl ester (2) To a solution of 2-chloro-6-trifluoromethyl-pyridine (2 g, 11.1 mmol, 1.0 eq) in MeOH (20 mL) was add Pd(OAc)2 (124 mg, 0.05 eq) and dppf (600 mg, 0.1 eq) under an atmosphere of nitrogen. Et3N (2.3 mL, 1.5 eq) was then added to the resulting orange solution. The reaction solution was then stirred under an atmosphere of carbon monoxide (40 psi) at 60 C. for 22 hr. Once the reaction completed, the mixture was filtered and the filtrate was concentrated in high vacuum. The residue was purified by column chromatography to afford the desired product. 1HNMR (400 MHz, CDCl3): delta 8.32 (d, J=8 Hz, 1H), 8.06 (t, J=8 Hz, 1H), 8.88 (d, J=8 Hz, 1H), 4.04 (s, 3H). LC-MS: m/z 206 (M+H)+.
With 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; triethylamine; In methanol; at 60℃; under 2068.65 Torr; for 22h;Inert atmosphere; Step 1: Preparation of 6-trfluomethyl-pyridine-2-carboxylic acid methyl ester (2). To a solution of 2-chloro-6-trifluoromethyl-pyridine (2 g, 11.1 mmol, 1.0 eq) in MeOH (20 mL) was add Pd(OAc)2 (124 mg, 0.O5eq) and dppf (600 mg, 0.leq) under an atmosphere of nitrogen. Et3N (2.3 mL, 1 .5eq) was then added to the resulting orange solution. The reaction solution was then stirred under an atmosphere of carbon monoxide (40 psi) at 60C for 22 hr. Once the reaction completed, the mixture was filtered and the filtrate was concentrated in high vacuum. The residue was purified by column chromatography to afford the desired product.?HNMR (400 MHz, CDC13): 8.32 (d, J 8 Hz, 111), 8.06 (t, J= 8 Hz, 111), 8.88 (d, J= 8 Hz, 111), 4.04 (s, 3H).LC-MS: m/z 206 (M+H).
  • 8
  • [ 75-24-1 ]
  • [ 39890-95-4 ]
  • [ 1620-72-0 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; toluene; at 0 - 20℃; for 12h; To a solution of 2-chloro-6-(trifluoromethyl)pyridine (25 g, 138 mmol) in THF (200 mL) was added Me3AI (1.0 M in toluene, 150 mL, 150 mmol) dropwise over 5 min by syringe at 0 C. After addition, the reaction was stirred at room temperature for 12 h. Then the reaction mixture was quenched with saturated NH4CI solution and extracted with toluene (2 x 20 mL). The combined organic layers were washed with brine, dried over Na2S04 and concentrated. The residue was used for next step directly; m/z (ES+): 162 [M+H] + .
In tetrahydrofuran; toluene; at 0 - 20℃; for 12h; To a solution of 2-chloro-6-(trifluoromethyl)pyridine (25 g, 138 mmol) in THF (200 mL) was added Me3AI (1.0 M in toluene, 150 mL, 150 mmol) dropwise over 5 min by syringe at 0 C. After addition, the reaction was stirred at room temperature for 12 h. Then the reaction mixture was quenched with saturated NH4CI solution and extracted with toluene (2 x 20 mL). The combined organic layers were washed with brine, dried over Na2S04 and concentrated. The residue was used for next step directly; m/z (ES+): 162 [M+H] + .
  • 9
  • [ 39890-95-4 ]
  • [ 945717-57-7 ]
  • [ 205444-22-0 ]
YieldReaction ConditionsOperation in experiment
To a cooled (-100C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a lOmL of THF solution of 2-chloro-6- (trifluoromethyl) pyridine (9.5 g, 52 mmol). After two hours, the temperature was raised to -78C and a 10 mL solution of iodine in THF (13 g, 52 mmol) was added. After 1 hour, the reaction was poured into water and extracted with DCM. The combined DCM layers were washed with brine, dried over sodium sulfate, and concentrated in vacuo to provide 14.9 g of a mixture of 6-chloro-3-iodo-2-(trifluoromethyl)pyridine and 2-chloro-4-iodo-6- (trifluoromethyl)pyridine. This crude material was resubjected to LDA as follows. To a cooled (-78C) solution of diisopropylamine (14.5 mL, 104 mmol) in 80 mL of THF under inert atmosphere was added dropwise n-butyllithium (65 mL of a 1.6 M solution in hexanes, 104 mmol) followed by a 30 mL solution of the preceding crude mixture in THF. After three hours, the reaction mixture was poured in water and extracted with DCM. The DCM layers were washed with brine, dried (MgSC^), concentrated in vacuo, and purified via silica gel chromatography (0-20% EtOAc/hexanes) to afford Intermediate 9A as a white solid (6.9 g, 42%). l NMR (CDC13): delta 7.96 (s, 1H), 7.95 (s, 1H).
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; ;