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CAS No. : | 63237-88-7 | MDL No. : | MFCD06739057 |
Formula : | C8H6N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AYGNAOBAPQNTIL-UHFFFAOYSA-N |
M.W : | 162.15 | Pubchem ID : | 7127820 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.15 |
TPSA : | 54.6 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) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 1.01 |
Log Po/w (XLOGP3) : | 0.92 |
Log Po/w (WLOGP) : | 1.03 |
Log Po/w (MLOGP) : | 0.99 |
Log Po/w (SILICOS-IT) : | 0.29 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.91 |
Solubility : | 1.98 mg/ml ; 0.0122 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.65 |
Solubility : | 3.61 mg/ml ; 0.0223 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.45 |
Solubility : | 5.77 mg/ml ; 0.0356 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
81% | at 80℃; for 2.5 h; | Reference Example 43-1 (R)-2-methyl-N-((R)-1-(pyrazolo[1,5-a]pyridin-2-yl)ethyl)propane-2-sulfinamide Pyrazolo[1,5-a]pyridine-2,3-dicarboxylic acid dimethyl ester (3.35 g, 14 mmol) was dissolved in 50percent sulfuric acid (110 mL), and the solution was stirred for 2.5 hours at 80°C. The reaction liquid was cooled to 0°C, and a 8 M aqueous solution of sodium hydroxide was added thereto to adjust the pH to 9. Subsequently, the pH was adjusted to 3 with 6 M hydrochloric acid. A suspension liquid thus produced was separated by filtration, and crystals were washed with water and then dried under reduced pressure. Thus, pyrazolo[1,5-a]pyridine-2-carboxylic acid (pale brown crystals, 1.88 g, 81percent) was obtained. In a nitrogen atmosphere, pyrazolo[1,5-a]pyridine-2-carboxylic acid (941 mg, 5.8 mmol) thus obtained was dissolved in THF (30 mL), and the solution was stirred for a while at room temperature. Subsequently, a THF solution of a borane-THF complex (20 mL, 18 mmol, 0.9 M) was added to the solution, and the mixture was stirred for 3.5 hours at 70°C. The reaction liquid was cooled to 0°C, water was added thereto, and the mixture was stirred for a while. Subsequently, 6 N hydrochloric acid was added thereto, and the mixture was heated to reflux for one hour. The solvent was distilled off under reduced pressure, subsequently methanol was added thereto, and the solvent was distilled off again. A residue thus obtained was diluted with ethyl acetate, and the organic layer was washed with a 1 N aqueous solution of sodium hydroxide, water, and saturated brine. The organic layer was dried over anhydrous sodium sulfate, insoluble matters were filtered, and then the solvent was distilled off under reduced pressure. Thus, pyrazolo[1,5-a]pyridin-2-ylmethanol was obtained. According to a technique similar to that of Reference Example 13-3, pyrazolo[1,5-a]pyridine-2-carboaldehyde was obtained using pyrazolo[1,5-a]pyridin-2-ylmethanol thus obtained. According to a technique similar to that of Reference Example 1-2, (R)-2-methyl-N-(pyrazolo[1,5-a]pyridin-2-ylmethylene)propane-2-sulfinamide was obtained using pyrazolo[1,5-a]pyridine-2-carboaldehyde thus obtained and (R)-2-methylpropane-2-sulfinamide. According to a technique similar to that of Reference Example 1-3, the title compound (pale yellow oily material, 498 mg, 65percent) was obtained using (R)-2-methyl-N-(pyrazolo[1,5-a]pyridin-2-ylmethylene)propane-2-sulfinamide thus obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With hydrogenchloride; water In 1,4-dioxane for 12 h; Reflux | To a mixture of compound B-140 (20 g, 97 mmol) in dioxane (100 mL) was added 12 N hydrochloric acid (100 mL) at room temperature. The mixture was stirred at reflux for 12 hours. On completion, the reaction mixture was concentrated and neutralized with saturated aqueous sodium bicarbonate. The precipitates were collected by filtration and dried in vacuo to give compound B-141 (13 g, 83percent yield) as a white solid. |
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