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CAS No. : | 80047-24-1 | MDL No. : | MFCD09800601 |
Formula : | C12H11N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SWKVSFPUHCMFJY-UHFFFAOYSA-N |
M.W : | 229.23 | Pubchem ID : | 12799331 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 63.35 |
TPSA : | 88.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.47 cm/s |
Log Po/w (iLOGP) : | 0.85 |
Log Po/w (XLOGP3) : | 0.32 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | 2.2 |
Consensus Log Po/w : | 0.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.85 |
Solubility : | 3.21 mg/ml ; 0.014 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.75 |
Solubility : | 4.09 mg/ml ; 0.0178 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.06 |
Solubility : | 0.0199 mg/ml ; 0.0000869 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.26 |
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 |
---|---|---|
72% | at 120℃; for 0.25 h; Inert atmosphere | Concentrated sulfuric acid (350 L, 6.3 mmol, 14 equivalents) was added to 6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile (95 mg, 0.450 mmol, 1 equivalent), and the solution was heated to 120 °C for 15 minutes. The solution was then cooled to 0 °C and diluted with water, whereupon concentrated ammonium hydroxide was added to bring the pH to 10. The resulting precipitate was filtered and dried to give the desired product as a white solid (74 mg, 72percent). |
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