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CAS No. : | 216766-12-0 | MDL No. : | MFCD06801325 |
Formula : | C6H4F3NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VFOBDHYPESAMAF-UHFFFAOYSA-N |
M.W : | 163.10 | Pubchem ID : | 2783388 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.26 |
TPSA : | 33.12 Ų |
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) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 1.23 |
Log Po/w (XLOGP3) : | 1.42 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.69 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.08 |
Solubility : | 1.35 mg/ml ; 0.00825 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.72 |
Solubility : | 3.11 mg/ml ; 0.019 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.33 |
Solubility : | 0.77 mg/ml ; 0.00472 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.36 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a stirred suspension of NaH (3.1 ml, 74 mmol) in DMF (100 ml) was added 6- (trifluoromethyl) pyridin-3-ol (10 g, 61 mmol) in several portions. The mixture was stirred for 30 min., then chlorodimethyl ether (5.0 ml, 64 mmol) was added dropwise and stirring was continued for 3h. The reaction was cooled to O0C and quenched slowly by addition of H2O. The solution was extracted with ether (3x), the organic layers were dried over MgSpsi4, filtered and concentrated to give the title compound as a yellow oil. MS (m+1): 208.2. | ||
To a stirred suspension of NaH (3.1 ml, 74 mmol) in DMF (100 ml) was added 6- (trifluoromethyl) pyridin-3-ol (10 g, 61 mmol) in several portions. The mixture was <n="144"/>A-1282-US-NP - 142 - stirred for 30 min., then chlorodimethyl ether (5.0 ml, 64 mmol) was added dropwise and stirring was continued for 3h. The reaction was cooled to O0C and quenched slowly by addition OfH2O. The solution was extracted with ether (3x), the organic layers were dried over MgSO4, filtered and concentrated to give the title compound as a yellow oil. MS (M+l): 208.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 18h; | A mixture of 2-fluoro-4-(trifluoromethyl)benzonitrile (0.19 g, 1.0 mmol), 6- (trifluoromethyl)pyridin-3-ol (0.16 g, 1.0 mmol), and Cs2CO3 (0.33 g, 1 mmol) in DMF (10 mL) was stirred at 60 0C for 18 hours. The reaction was diluted with water and extracted with ethyl acetate. The combined extracts were washed with brine and water, dried over sodium sulfate, and evaporated. The residue was purified by column chromatography on silica gel with 0-15percent ethyl acetate in hexanes to give 4-(trifluoromethyl)-2-(6- <n="64"/>(trifluoromethyl)pyridin-3-yloxy)benzonitrile (0.29 g, 87percent yield). LC/MS: m/z 333.5(M+H)+ at 1.83 min (10percent-99percent CH3CN (0.035percent TFA)/H2O (0.05percent TFA)). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20% | With sodium hypochlorite; sodium carbonate; In water; at 0℃; for 2.5h; | A solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridine-3-ol</strong> (7 g, 40 mmol) and sodium carbonate (4.5 g, 4.2 mmol) in water (200 mL) was cooled in an ice bath. 0.7N Sodium hypochlorite solution (63.9 mL, 4.29 mmol) was added portionwise over 30 minutes, and the reaction stirred at 00C for 2 hours. The reaction mixture was acidified using acetic acid, and extracted into EtOAc (3 x 50 mL). The combined organics were washed with brine (2 x 50 mL), dried (MgSO4), filtered and concentrated. The product was purified by flash chromatography (0 to 25percent EtOAc in hexanes) giving the title compound (1.6 g, 20percent) as a solid. 1H NMR (400 MHz; CDCl3) delta 7.61 (I H, d), 7.45 (IH, d), 5.83 (I H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With di-isopropyl azodicarboxylate; triphenylphosphine; In toluene; at 20℃; for 48h; | A 40percent toluene solution of diisopropyl azodicarboxylate (2.10 ml, 3.99 mmol) was added to a toluene solution (15 ml) of t-butyl {(1S)-1-[(4-hydroxypiperidin-1-yl)carbonyl]-2-methylpropyl}carbamate (1.00 g, 3.33 mmol) and <strong>[216766-12-0]2-(trifluoromethyl)pyridin-5-ol</strong> (597 mg, 3.33 mmol) and triphenylphosphine (1.05 g, 3.99 mmol), at room temperature, and stirring was carried out at the same temperature for 2 days. The reaction solution was concentrated and the resulting residue was diluted with ethyl acetate, followed by sequential washing with a 1N aqueous sodium hydroxide solution, water and saline, and the resulting organic layer was dried over anhydrous sodium sulfate. The organic layer was concentrated and the resulting residue was purified by silica gel column chromatography to afford t-butyl {(1S)-2-methyl-1-[(4-[6-(trifluoromethyl)pyridin-3-yl]oxy}piperidin-1-yl)carbonyl]propyl}carbamate (1.11 g, yield 75percent) as a colorless amorphous substance. 1H-NMR (CDCl3, 400 MHz) delta: 8.39 (1H, s), 7.63 (1H, d, J=8.6 Hz), 7.30 (1H, dd, J=8.6 Hz, 2.7 Hz), 5.31 (1H, d, J=8.2 Hz), 4.74-4.66 (1H, m), 4.51-4.48 (1H, m), 3.86-3.54 (4H, m), 2.06-1.84 (5H, m), 1.44 (9H, s), 0.98 (3H, d, J=6.6 Hz), 0.90 (3H, d, J=6.6 Hz). MS (ESI, m/z): 346 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With potassium carbonate; In N,N-dimethyl-formamide; at 60℃; | D62 5-Formyl-2-[6-(trifluoromethyl)-3-pyridinyl]oxy}benzonitrileTo a solution of 2-fluoro-5-formylbenzonitrile (1.371 g, 9.20 mmol) and 6-(trifluoromethyl) -3-pyridinol (1.5 g, 9.20 mmol) in DMF (10 mL) was added potassium carbonate (3.81 g, 27.6 mmol). The reaction mixture was stirred at 60 °C for overnight. The resultant mixture was filtrated and the filtrate was purified via Biotage-C18 at afford the title compound as pale solids (2.4 g, 7.80 mmol, 85 percent yield).LC-MS (ESI): m z 293 [M + H] + , 2.97 min (ret time). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1h;Sealed tube; Microwave irradiation; | D10: 3,5-difluoro-4-((6-(trifluoromethyl)pyridin-3-yl)oxy)benzaldehyde 3,4,5-trifluorobenzaldehyde (1 g, 6.25 mmol), which is commercially available 6-(trifluoromethyl)- 3-pyridinol (1.019 g, 6.25mmol) and K2CO3 (1.727 g, 12.49 mmol) were added into a microwave vial. Then, Nu,Nu-dimethylformamide (DMF) (15 mL) was added. The microwave vial was sealed and heated in Biotage Initiator at 100 °C for lh. The mixture was extracted with by EtOAc. The organic extracts were dried over Na2S04 and evaporated to give 1.78 g of the title product (94percent). LC-MS (ESI): m/z 304[M + H] +, 3.31 min (ret time). |
94% | With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1h;Sealed tube; | D10: 3,5-difluoro-4-((6-(trifluoromethyl)-3-pyridinyl)oxy)benzaldehyde 3,4,5-trifluorobenzaldehyde (1 g, 6.25 mmol), which is commercially available <strong>[216766-12-0]6-(trifluoromethyl)-3-pyridinol</strong> (1.019 g, 6.25 mmol) and K2CO3 (1.727 g, 12.49 mmol) were added into a microwave vial. Then, N,N-dimethylformamide (DMF) (15 mL) was added. The microwave vial was sealed and heated in Biotage Initiator at 100° C. for 1 h. The mixture was extracted with by EtOAc. The organic extracts were dried over Na2SO4 and evaporated to give 1.78 g of the title product (94percent). LC-MS (ESI): m/z 304[M+H]+, 3.31 min (ret time). |
94% | With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1h;Sealed tube; Microwave irradiation; | 3,4,5-trifluorobenzaldehyde (1 g, 6.25 mmol), which is commercially available <strong>[216766-12-0]6-(trifluoromethyl)-3-pyridinol</strong> (1.019 g, 6.25 mmol) and K2CO3 (1.727 g, 12.49 mmol) were added into a microwave vial. Then, N,N-dimethylformamide (DMF) (15 mL) was added. The microwave vial was sealed and heated in Biotage Initiator at 100° C. for 1 h. The mixture was extracted with by EtOAc. The organic extracts were dried over Na2SO4 and evaporated to give 1.78 g of the title product (94percent). LC-MS (ESI): m/z 304 [M+H]+, 3.31 min (ret time). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.9 g | With potassium carbonate; In N,N-dimethyl-formamide; at 110℃; for 2h; | To a solution of 3,4-difluorobenzaldehyde (3.49 g, 24.53 mmol) and 6-(trifluoromethyl)pyridin-3- ol (4 g, 24.53 mmol) in DMF (50 mL) was added potassium carbonate (3.73 g, 27.0 mmol). The reaction mixture was stirred at 110 °C for 2h. The resultant mixture was extracted with EtOAc, washed with water, and concentrated to afford the title compound (6.9 g). LC-MS (ESI): m/z 286[M + 1] + , 1.10 min (ret time). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; In tetrahydrofuran; at 20℃; | Methyl 4-(3-ethoxyphenyl)-l-(2-hydroxyethyl)-lH-pyrrolo[3,2-c]pyridine-2-carboxylate (30 mg, 0.088 mmole), <strong>[216766-12-0]6-(trifluoromethyl)pyridine-3-ol</strong> (19 mg, 0.116 mmole), and PS- triphenylphosphine resin (116 mg, 0.264 mmole) were combined in a screw cap vial. To this was added THF (1 mL) and DIAD (0.022 mL, 0.1 15 mmole) at RT. After stirring overnight the mixture was filtered washing with CH2C12 and concentrated. The residue was taken up in THF (1 mL). To this was added 2M NaOH (0.132 mL, 0.264 mmole) then the mixture was heated to 60 °C. After 3 hr the mixture was cooled to RT and concentrated. The crude material was taken up in DMSO and acidified with TFA. The resulting solution was purified by preparative reversed-phase HPLC (21x100mm Phenomenex AXIA-Gemini-NX, 15percent- 40percent CH3CN/water containing 0.1percent TFA over 18 min at 20 mL/min) to give the title compound (39 mg, 76percent) as a white solid. 1H NMR (499 MHz, DMSO): delta 8.57 (d, J = 6.7 Hz, 1 H); 8.46 (s, 1 H); 8.19 (s, 1 H); 7.99 (d, J = 8.8 Hz, 1 H); 7.63-7.55 (m, 2 H); 7.48-7.44 (m, 2 H); 7.27 (d, J = 8.2 Hz, 1 H); 6.79 (d, J = 8.7 Hz, 1 H); 5.18 (m, 2 H); 4.80 (m, 2 H); 4.16 (q, J = 7.0 Hz, 2 H); 1.38 (t, J = 6.9 Hz, 3 H). HRMS (ESI) calc (M+H)+= 472.1479, found 472.1459. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With di-isopropyl azodicarboxylate; In tetrahydrofuran; at 20℃; for 18h; | Example 77[ 1022] (7S,8aS)-2- { [3 -(trifluoromethyl)phenyl]sulfonyl} -7- { [6-(trifluoromethyl)- pyridin-3-yl]oxy}octahydropyrrolo[l,2-a]pyrazine[1023] Diisopropyl azodicarboxylate (0.085 mL, 0.440 mmol) was added dropwise to a mixture of Example 19 (140 mg, 0.400 mmol), <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (71 mg, 0.44 mmol), and polymer supported triphenylphosphine (3 mmol/g, 147 mg, 0.440 mmol) in anhydrous tetrahydrofuran (1.5 mL) at ambient temperature. The reaction mixture was stirred for 18 hours and then filtered into a mixture of ethyl acetate and H2O. The separated organic phase was washed with brine, dried (Na2S04), filtered, and concentrated in vacuo. Chromatography on silica gel (50percent ethyl acetate/hexanes) afforded the title compound. XH NMR (300 MHz, DMSO-i¾) delta ppm 8.33 (d, J= 2.8, 1H), 8.14 (d, J= 7.9, 1H), 8.08 (d, J= 7.9, 1H), 7.98 (s, 1H), 7.91 (t, J= 7.8, 1H), 7.80 (d, J= 8.7, 1H), 7.49 (dd, J= 8.7, 2.7, 1H), 5.07-4.98 (m, 1H), 3.88-3.79 (m, 1H), 3.73-3.63 (m, 1H), 3.12-2.96 (m, 2H), 2.61-2.38 (m, 3H), 2.25-2.04 (m, 3H), 1.44-1.31 (m, 1H); MS (ESI+) m/z 496 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
18% | With sulfuric acid; nitric acid; at 0 - 85℃; | To a solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (5.00 g, 30.7 mmol) in sulfuric acid (92.0 mL) at 0°C was added Ice (25.0 g, 1390 mmol) keeping the temperature below 10°C. To this solution was added nitric acid (2.97 g, 2.14 mL, 30.7 mmol) and the mixture was heated at 85°C for 4 hours. A second portion of nitric acid (2.97 g, 2.14 mL, 30.7 mmol) was added and the reaction was stirred over night at 85°C. LCMS analysis showed ca. 40percent conversion and thus nitric acid (2.97 g, 2.14 mL, 30.7 mmol) was added and the reaction was stirred 5h at 85°C. A further portion of nitric acid (2.97 g, 2.14 mL, 30.7 mmol) was added and the reaction was stirred over night at 85°C. After this time, the mixture was poured into ice water and extracted with 250mL of Et20. The combined organic phases were dried over sodium sulfate and concentrated in vacuo. The residue was purified by flash chromatography, eluting with dichloromethane to give the title compound (18percent yield). 1H NMR (400 MHz, CDCI3): 10.32 (s, 1 H), 8.82 (s, 1 H), 8.30 (s, 1 H) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; for 16h;Reflux; | To a stirred solution of [4-Methyl-4-(3-trifluoromethyl-benzenesulfonyl)-tetrahydro-pyran-2-yl]methanol(0.3 g, 0.88mmol) in 10 ml THF was added <strong>[216766-12-0]6-trifluoromethyl-pyridin-3-ol</strong> (0.143 g, 0.88mmol), PPh3(0.345 g, 1 .32mmol) and heated to reflux. Then added DEAD (0.208 ml, 1 .32mmol) and heatingcontinued for 16h. Then the reaction mass cooled to RT diluted with H20 and extracted with EtOAc(2x20m1), washed with brine (15m1), dried over Na2SO4 and concentrated. The crude was purified byreverse phase prep. HPLC to get pure cis-diastereomer (0.20).1H-NMR (600 MHz, [d6]-DMSO): O = 8.43 (IH), 8.23-8.24 (IH), 8.18-8.19 (1H), 8.05 (IH), 7.97-7.99 (1H),7.83-7.84 (1H), 7.60-7.62 (1H), 4.15-4.22 (2H), 3.87-3.92 (2H), 3.55-3.60 (1H), 2.00-2.05 (1H), 1.90-1.94(IH), 1.62-1.65 (1H), 1.41-1.44 (4H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With di-tert-butyl-diazodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 120℃; for 0.25h;Microwave irradiation; | Compound R (prepared according to Example 5) (7.5 mg, 0.025 mmol,1.0 eq.), <strong>[216766-12-0]6-(trifluoromethyl)pyridine-3-ol</strong> (V) (4.9 mg, 0.03 mmol, 1.2 eq.), triphenylphosphine(14.5 mg, 0.056 mmol, 2.2 eq.), DtBAD (9.3 mg, 0.04 mmol, 1.6 eq.) and THF (1 mL) wereadded to a small microwave vial. The vial was capped and placed in the microwave reactor at120°C for 15 minutes. Purification by reverse phase HPLC afforded 11 mg (99percent) of the titlecompound. ?HNMR (400 IVIHz, DMSO-d6) 8.49 (s, 1H), 8.44 (d, J= 2.7 Hz, 1H), 7.82-7.77(m, 4H), 7.66 (dd, J= 6.1, 2.7 Hz, 1H), 7.37 (dd, J= 8.9, 8.9 Hz, 2H), 4.76-4.72 (m, 1H), 3.22-3.17 (m, 2H), 2.97-2.92 (m, 2H), 1.96-1.93 (m, 2H), 1.68-1.61 (m, 2H); ES-MS [M+1]: 443.2. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With potassium carbonate; potassium iodide; In acetone; at 140℃; for 0.5h;Microwave irradiation; | A mixture of the product of Example 67C (13.0 mg, 0.029 mmol), 6- (0801) (trifluoromethyl)pyridin-3-ol (7.16 mg, 0.044 mmol), potassium iodide (0.243 mg, 1.463 muiotaetaomicron), and potassium carbonate (8.09 mg, 0.059 mmol) in acetone (2.5 mL) was heated at 140 C in a Biotage Initiator microwave reactor for 30 minutes. The reaction mixture was concentrated under reduced pressure, and the residue was purified by reverse-phase HPLC (see protocol in Example 60F) to provide the title compound (9.3 mg, 56% yield). XH NMR (400 MHz, methanol-c 4) delta ppm 8.44 (d, J = 2.8 Hz, 1H), 7.75 (d, J = 8.7 Hz, 1H), 7.66 (dd, J = 8.8, 2.8 Hz, 1H), 7.35 (t, J = 8.7 Hz, 1H), 6.89 (dd, J = 11.0, 2.8 Hz, 1H), 6.78 (ddd, J = 9.0, 2.9, 1.3 Hz, 1H), 5.36 (s, 2H), 4.42 (s, 2H), 4.34 (ddd, J = 9.5, 3.2, 1.4 Hz, 1H), 2.64 - 2.46 (m, 2H), 2.15 - 1.81 (m, 8H); MS (ESI+) m/z 571.2 (M+H)+. |
56% | With potassium carbonate; potassium iodide; In acetone; at 140℃; for 0.5h;Microwave irradiation; | A mixture of the product of Example 67C (13.0 mg, 0.029 mmol), <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (7.16 mg, 0.044 mmol), potassium iodide (0.243 mg, 1.463 jimol), and potassium carbonate (8.09 mg, 0.059 mmol) in acetone (2.5 mL) was heated at 140 C in a Biotage Initiator microwave reactor for 30 minutes. The reaction mixture was concentrated under reduced pressure, and the residue was purified by reverse-phase HPLC (see protocol in Example 60F) to provide the title compound (9.3 mg, 56% yield). ?H NMR (400 MHz,methanol-d4) 5 ppm 8.44 (d, J = 2.8 Hz, 1H), 7.75 (d, J = 8.7 Hz, 1H), 7.66 (dd, J = 8.8, 2.8 Hz,1H), 7.35 (t, J = 8.7 Hz, 1H), 6.89 (dd, J = 11.0, 2.8 Hz, 1H), 6.78 (ddd, J = 9.0, 2.9, 1.3 Hz, 1H),5.36 (s, 2H), 4.42 (s, 2H), 4.34 (ddd, J = 9.5, 3.2, 1.4 Hz, 1H), 2.64 -2.46 (m, 2H), 2.15 - 1.81(m, 8H); MS (ESf) m/z 571.2 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5% | With di-isopropyl azodicarboxylate; In tetrahydrofuran; for 48h; | A mixture of the product of Example 69D (40.0 mg, 0.109 mmol), 6- (trifluoromethyl)pyridin-3-ol (44.6 mg, 0.273 mmol), di-isopropyl azodicarboxylate (DIAD,77 mg, 0.383 mmol), and triphenylphosphine on solid support (128 mg, 3 mmol/g , 0.488 mmol) in tetrahydrofuran (3.5 mL) was stirred for 2 days. The reaction mixture was filtered through diatomaceous earth and washed with ethyl acetate and methanol. The filtrate was concentrated under reduced pressure, and purified on a 12 g silica gel column using the Biotage Isolera One flash system eluting with ethyl acetate to methanol/ethyl acetate (5:95) to provide the title compound (2.7 mg, 5% yield). lH NMR (400 MHz, DMSO-c) delta ppm 12.20 (s, 0.2H), 12.01 (s, 0.8H), 8.78 (s, 1H), 8.48 (d, J = 2.7 Hz, 1H), 7.83 (d, J = 8.7 Hz, 1H), 7.71 (dd, J = 8.8, 2.8 Hz, 1H), 7.50 (t, J = 8.9 Hz, 1H), 7.21 (s, 1H), 7.09 (dd, J = 11.3, 2.8 Hz, 1H), 6.87 (dd, J = 9.1, 2.8 Hz, 1H), 5.06 (s, 2H), 4.49 (s, 2H), 2.33 (s, 6H); MS (ESI+) m/z 511.1 (M+H)+. |
5% | With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; for 48h; | A mixture of the product of Example 69D (40.0 mg, 0.109 mmol), 6- (trifluoromethyl)pyridin-3-ol (44.6 mg, 0.273 mmol), di-isopropyl azodicarboxylate (DIAD,77 mg, 0.383 mmol), and triphenylphosphine on solid support (128 mg, 3 mmol/g , 0.488 mmol) intetrahydrofuran (3.5 mL) was stirred for 2 days. The reaction mixture was filtered through diatomaceous earth and washed with ethyl acetate and methanol. The filtrate was concentrated under reduced pressure, and purified on a 12 g silica gel column using the Biotage IsoleraTM One flash system eluting with ethyl acetate to methanol/ethyl acetate (5:95) to provide the title compound (2.7 mg, 5% yield). ?H NMR (400 MHz, DMSO-d6) 5 ppm 12.20 (s, 0.2H), 12.01 (s,0.8H), 8.78 (s, 1H), 8.48 (d, J = 2.7 Hz, 1H), 7.83 (d, J = 8.7 Hz, 1H), 7.71 (dd, J = 8.8, 2.8 Hz,1H), 7.50 (t, J = 8.9 Hz, 1H), 7.21 (s, 1H), 7.09 (dd, J = 11.3, 2.8 Hz, 1H), 6.87 (dd, J = 9.1, 2.8Hz, 1H), 5.06 (s, 2H), 4.49 (s, 2H), 2.33 (s, 6H); MS (ESf) m/z 511.1 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 2h; | solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridine-3-ol</strong> (0.8 g, 4.91 mmol) in N,N-dimethylformamide (10 mL) was treated with tert-butyl 2-bromoacetate (0.797 mL, 5.40 mmol) and potassium carbonate (1.356 g,9.81 mmol) and heated at 65 C for 2 hours. The reaction mixture was diluted with ethyl acetate and washed with water twice. The organic fraction was dried (Na2S04), filtered and concentrated to provide 1.32 g (97%) of the title compound. MS (APCI) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | Example 301 A: tert-butyl 2-((6-(trifluoromethyl)pyridin-3-yl)oxy)acetate mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks, 10 g, 60.1 mmol), potassium carbonate (16.6 g, 120 mmol) and tot-butyl bromoacetate (9.25 mL, 63.1 mmol) in N^V-dimethylformamide (100 mL) was warmed to 65 C and was allowed to stir for 16 hours. The mixture was cooled to ambient temperature and quenched with saturated, aqueous NaHCCb (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 x 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (Si02, 15-25% ethyl acetate/heptanes) to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESI+) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | A mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks,10 g, 60.1 mmol), potassium carbonate (16.61 g, 120 mmol) and tert-butyl bromoacetate (9.25 mL, 63.1 mmol) in N,N-dimethylformamide (100 mL) was warmed to 65 C and was allowed to stir for 16 hours. The mixture was cooled to ambient temperature and quenched with saturated, aqueous NaHCO3 (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 × 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (SiO2, 15-25% ethyl acetate/heptanes) to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESI+) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | A mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks, 10 g, 60.1 mmol), potassium carbonate (16.6 g, 120 mmol) and teri-butyl bromoacetate (9.25 mL, 63.1 mmol) in N,N-dimethylformamide (100 mL) was warmed to 65 C and was allowed to stir for 16 hours. The mixture was cooled to ambient temperature and quenched with saturated, aqueous NaHCC>3 (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 x 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (Si(, 15-25% ethyl acetate/heptanes) to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESI+) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 2h; | A solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridine-3-ol</strong> (0.8 g, 4.91 mmol) in N,N-dimethylformamide (10mL) was treated with tert-butyl 2-bromoacetate (0.797 mL, 5.40 mmol) and potassium carbonate(1.356 g,9.81 mmol) and heated at 65 C for 2 hours. The reaction mixture was diluted withethyl acetate and washed with water twice. The organic fraction was dried (Na2504), filtered and concentrated to provide 1.32 g (97%) of the title compound. MS (APCI) m/z 278 (M+H). |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | A mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks, 10 g, 60.1 mmol), potassium carbonate (16.61 g, 120 mmol) and i3 (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 x 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (S1O2, 15-25% ethyl acetate/heptanes) to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESI+) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | A mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks, 10 g, 60.1 mmol), potassium carbonate (16.61 g, 120 mmol) and teri-butyl bromoacetate (9.25 mL, 63.1 mmol) in N,N-dimethylformamide (100 mL) was warmed to 65 C and was allowed to stir for 16 hours. The mixture was cooled to ambient temperature and quenched with saturated, aqueous NaHC( (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 x 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (Si(, 15-25% ethyl acetate/heptanes) to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESI+) m/z 278 (M+H)+. |
97% | With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 16h; | A mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (Combi-Blocks, 10 g, 60.1 mmol), potassium carbonate (16.61 g, 120 mmol) and tert-butyl bromoacetate (9.25 mL, 63.1 mmol) in N,N-dimethylformamide (100 mL) was warmed to 65 C and was allowed to stir for 16 hours.The mixture was cooled to ambient temperature, quenched with saturated, aqueous NaHCO3 (40 mL) and diluted with ethyl acetate (40 mL) and water (20 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (3 x 15 mL). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The resulting residue was purified via column chromatography (5i02, 15-25% ethyl acetate/heptanes)to give the title compound (16.2 g, 58.4 mmol, 97% yield). MS (ESf?) m/z 278 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | With potassium carbonate; In N,N-dimethyl-formamide; at 40℃; for 2h; | solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (42.4 mg, 0.260 mmol) in N,N- dimethylformamide (1 mL) was treated with potassium carbonate (69.1 mg, 0.500 mmol) and Example 17E (83 mg, 0.2 mmol). The reaction mixture was left stirring at 40 C for 2 hours, concentrated and purified on HPLC (Phenomenex Luna C I 8(2) 5 muiotaeta 100 A AXIA column 250 mm chi 21.2 mm, flow rate 25 mL/minute, 10-80% gradient of acetonitrile in buffer (0.1 % trifiuoroacetic acid in water)) to provide the title compound (50 mg, 50%). XH NMR (500 MHz, DMSO-c) delta ppm 8.98 (d, J= 2.7 Hz, 1H), 8.92 (s, 1H), 8.35 (dd, J = 8.7, 2.6 Hz, 1H), 8.13 (dd, J = 8.8, 0.6 Hz, 1H), 7.51 (t, J= 8.9 Hz, 1H), 7.09 (dd, J = 11.3, 2.8 Hz, 1H), 6.87 (ddd, J= 8.9, 2.8, 1.2 Hz, 1H), 4.52 (s, 2H), 2.49 (s, 6H). MS (APCI) m/z 500 (M+H)+. |
50% | With potassium carbonate; In N,N-dimethyl-formamide; at 40℃; for 2h; | A solution of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (42.4 mg, 0.260 mmol) in N,Ndimethylformamide (1 mL) was treated with potassium carbonate (69.1 mg, 0.500 mmol) and Example 17E (83 mg, 0.2 mmol). The reaction mixture was left stirring at 40 C for 2 hours, concentrated and purified on HPLC (Phenomenex Luna C 18(2) 5 jim 100 A AXIATM column 250 mm x 21.2 mm, flow rate 25 mL/minute, 10-80% gradient of acetonitrile in buffer(0.1% trifluoroacetic acid in water)) to provide the title compound (50 mg, 50%). ?H NMR (500 MHz, DMSO-d6) oe ppm 8.98 (d, J = 2.7 Hz, 1H), 8.92 (s, 1H), 8.35 (dd, J = 8.7, 2.6 Hz, 1H), 8.13 (dd, J= 8.8, 0.6 Hz, 1H), 7.51 (t, J= 8.9 Hz, 1H), 7.09 (dd, J= 11.3, 2.8 Hz, 1H), 6.87 (ddd, J = 8.9, 2.8, 1.2 Hz, 1H), 4.52 (s, 2H), 2.49 (s, 6H). MS (APCI) m/z 500 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; potassium carbonate; In dimethyl sulfoxide; at 100℃; for 12h; | A solution of 6-chloro-N-methoxy-N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide (10.0 g, 37.2 mmol), <strong>[216766-12-0]6-trifluoromethyl-3-pyridinol</strong> (6.07 g, 37.2 mmol), potassium carbonate (12.9 g, 93.1 mmol), 1,2- bis(dimethylamino)ethane (0.86 g, 7.45 mmol) and Cul (0.71 g, 3.72 mmol) in dimethyl sulfoxide (50 mL) was heated at 100 °C for 12 h, then concentrated. The resulting oil was taken up in ethyl acetate and water, extracted with ethyl acetate, dried Na2S04), filtered, and concentrated to give N-methoxy-N-methyl-2- (trifluoromethyl)-6-[[6-(trifluoromethyl)-3-pyridyl]oxy]pyridine-3-carboxamide (12.9 g, 85percento yield, 97percento pure) as a brown oil.MS (ESI): 396.07 ([M+H]+) |
85% | With copper(l) iodide; N,N,N,N,-tetramethylethylenediamine; potassium carbonate; In dimethylsulfoxide-d6; at 100℃; for 12h; | A mixture of 6-chloro-A^-methoxy-A^-methyl-2-(trifluoromethyl)pyridine-3-carboxamide (10.0 g, 37.2 mmol), 6- (trifluoromethyl)pyridin-3-ol (6.07 g, 37.2 mmol), potassium carbonate (12.8 g, 93.1 mmol), copper(I) iodide (708 mg, 3.72 mmol), and TMEDA (1.1 mL, 7.44 mmol) in DMSO (50 mL) was heated for 12 h at 100 °C. The reaction mixture was then cooled to rt, water added, extracted with ethyl acetate, dried (over Na2SOt), and concentrated to give 12.9 g (85percent yield, 97percent pure) of the target compound as a pale brown solid. MS (ESI): 396.07 ([M+H]+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 18h; | Compound (III-1) (2.12 g, 11.0 mmol) and <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (11-1) (1.80 g, 11.0 mmol) were dissolvedin DMSO (13 mL), cesium carbonate (4.31 g, 13.2 mmol) was added, and the mixture was stirred at 120°C for18 hr. The reaction mixture was cooled, water was added, and the mixture was extracted with ethyl acetate. The organiclayer was washed successively with water and saturated brine, dried over anhydrous sodium sulfate, and filtered. Thesolvent was evaporated under reduced pressure, and the residue was purified by silica gel column chromatography (nhexane:ethyl acetate = 95:5 ? 90:10) to give compound (IV-1) (yield 2.67 g, 76percent) as a colorless oil.1H-NMR (400 MHz, CDCl3) delta: 7.01 (1H, dd, J=4.6, 7.8 Hz), 7.71 (1H, dd, J=2.3, 8.7 Hz), 7.76 (1H, d, J=8.2 Hz), 8.00(1H, dd, J=1.8, 7.8 Hz), 8.07 (1H, dd, J=1.8, 5.0 Hz), 8.63 (1H, d, J=2.3 Hz).ESI-MS m/z: 319, 321 [M+H]+ |
76% | With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 18h; | The compound (III-1) (2.12 g, 11.0 mmol) and 6- (trifluoromethyl) pyridin-3-ol (II-1) (1.80 g, 11.0 mmol) were dissolved in DMSO (13 mL)Cesium carbonate (4.31 g, 13.2 mmol) was added,And the mixture was stirred at 120 ° C. for 18 hours. The reaction solution was cooled,Water was added and extracted with ethyl acetate.The organic layer was washed successively with water and saturated brine,After drying with anhydrous sodium sulfate, filtration was carried out.After distilling off the solvent under reduced pressure,The residue was purified by silica gel column chromatography (n-hexane: ethyl acetate = 95: 5 ? 90: 10) to give compound (IV-1) (yield 2.67 g, yield 76percent) as a colorless oil . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With caesium carbonate; In N,N-dimethyl acetamide; at 120℃; for 0.5h;Microwave irradiation; | Compound (VIII-4) (30.0 mg, 0.136 mmol) and 6-trifluoromethylpyridin-3-ol (II-1) (25.0 mg, 0.153 mmol) weredissolved in N,N-dimethylacetamide (0.5 mL), cesium carbonate (70.0 mg, 0.215 mmol) was added, and the mixturewas stirred under microwave irradiation at 120°C for 30 min. Water was added to the reaction mixture, and the mixturewas extracted with ethyl acetate. The organic layer was dried over magnesium sulfate, and the solvent was evaporatedunder reduced pressure. The residue was purified by silica gel column chromatography (n-hexane:ethyl acetate) to givecompound (I-311) (yield 14.0 mg, 30percent) as a yellow oil |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 23h; | Step 1 2-chloro-3-iodopyridine (III-2) (1.00 g, 4.18 mmol) and compound (II-1) (819 mg, 5.20 mmol) were dissolved in DMSO (8.4 mL), cesium carbonate (1.91 g, 5.85 mmol) was added, and the mixture was stirred at 120°C for 23 hr. The reaction mixture was cooled, water was added, and the mixture was extracted with ethyl acetate. The organic layer was washed successively with water and saturated brine, dried over anhydrous sodium sulfate, and filtered. The solvent was evaporated under reduced pressure, and the residue was purified by silica gel column chromatography (n-hexane:ethyl acetate) to give compound (IV-2) (yield 964 mg, 63percent) as a colorless oil. |
63% | With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 23h; | 2-Chloro-3-iodopyridine (III-2) (1.00 g, 4.18 mmol) and compound (II-1) (819 mg, 5.20 mmol) were dissolved in DMSO (8.4 mL)Cesium carbonate (1.91 g, 5.85 mmol) was added,Followed by stirring at 120 ° C. for 23 hours. The reaction solution was cooled,Water was added and extracted with ethyl acetate.The organic layer was washed successively with water and saturated brine,After drying with anhydrous sodium sulfate, filtration was carried out.After distilling off the solvent under reduced pressure,The residue was purified by silica gel column chromatography (n-hexane: ethyl acetate)Compound (IV-2)(Yield 964 mg, yield 63percent)As a colorless oil. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 3h; | lodomethane (1.741 g, 12.26 mmol) was added to a mixture of <strong>[216766-12-0]6-(trifluoromethyl)pyridin-3-ol</strong> (2 g, 12.26 mmol) and K2C03 (1 .695 g, 12.26 mmol) in N,N-Dimethylformamide (50 mL). The reaction mixture was stirred at rt for 3 h. The reaction was quenched with water (100 mL) and extracted with EtOAc (2 x 100 mL). The combined organic layers were washed with aq. 5percent LiCI (2 x 100 mL) and brine (100 mL), dried over anhydrous MgS04 and concentrated under vacuum to give 5-methoxy-2-(trifluoromethyl)pyridine (200 mg, 1 .073 mmol, 87 percent yield) as a yellow oil. m/z: [M + H]+ Calcd for C7H7F3NO 178.1 ; Found 178 |
Tags: 216766-12-0 synthesis path| 216766-12-0 SDS| 216766-12-0 COA| 216766-12-0 purity| 216766-12-0 application| 216766-12-0 NMR| 216766-12-0 COA| 216766-12-0 structure
[ 131747-53-0 ]
(6-(Trifluoromethyl)pyridin-2-yl)methanol
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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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