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CAS No. : | 223127-24-0 | MDL No. : | MFCD06410388 |
Formula : | C12H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 217.20 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.59 |
TPSA : | 50.19 Ų |
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) : | -6.11 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | 2.14 |
Log Po/w (WLOGP) : | 3.01 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 2.77 |
Consensus Log Po/w : | 2.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.96 |
Solubility : | 0.239 mg/ml ; 0.0011 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.83 |
Solubility : | 0.324 mg/ml ; 0.00149 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.2 |
Solubility : | 0.0136 mg/ml ; 0.0000628 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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: |
* 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 |
---|---|---|
37% | With sodium hydroxide; water In tetrahydrofuran at 20℃; for 15 h; | Combine 6-bromopyridine-3-carboxylic acid methyl ester (1.03 g, 4.78 MMOL), 4- fluorophenylboronic acid (1.88 g, 13.41 mmol), and cesium fluoride (2.55 g, 16.78 mmol) in DMF (25 mL) and water (4 mL) with stirring. Place the hetereogeneous reaction mixture, open to the air, in an oil bath maintained at 80°C. After 5 minutes of heating, add Pd (OAC) 2 (150 mg, 0.67 mmol) in one portion. After 17 hours, cool the reaction to room temperature, dilute with ethyl acetate and filter through a short plug of celite with additional ethyl acetate. Wash the organics with water, dry over MgS04, filter and evaporate. Purification by flash column chromatography yields 6- (4- fluorophenyl) pyridine-3-carboxylic acid methyl ester as a yellow solid. Dissolve the purified ester in THF (0.25 M) and add an equal volume of 1 M NaOH. Stir vigorously at room temperature for 15 hours. Upon completion, acidify the reaction with conc. HCI and collect the white precipitate by filtration. Drying under vacuum yields 385 mg (37percent) of the title compound. MS (ES): M/Z 218.1 (M+H). |
37% | With sodium hydroxide; water In tetrahydrofuran at 20℃; for 15 h; | Combine 6-bromopyridine-3-carboxylic acid methyl ester (1.03 g, 4.78 MMOL), 4- fluorophenylboronic acid (1.88 g, 13.41 mmol), and cesium fluoride (2.55 g, 16.78 mmol) in DMF (25 mL) and water (4 mL) with stirring. Place the heterogeneous reaction mixture, open to the air, in an oil bath maintained at 80°C. After 5 minutes of heating, add Pd (OAC) 2 (150 mg, 0.67 mmol) in one portion. After 17 hours, cool the reaction to room temperature, dilute with ethyl acetate and filter through a short plug of celite with additional ethyl acetate. Wash the organics with water, dry over MGS04, filter and evaporate. Purification by flash column chromatography yields 6- (4- fluorophenyl) pyridine-3-carboxylic acid methyl ester as a yellow solid. Dissolve the purified ester in THF (0.25 M) and add an equal volume of 1 M NAOH. Stir vigorously at room temperature for 15 hours. Upon completion, acidify the reaction with conc. HCI and collect the white precipitate by filtration. Drying under vacuum yields 385 mg (37percent) of the title compound. MS (ES): M/Z 218.1 (MH+) |
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