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CAS No. : | 100524-09-2 | MDL No. : | MFCD11107426 |
Formula : | C7H9N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LPXQDHBKGPBRMI-UHFFFAOYSA-N |
M.W : | 151.17 g/mol | Pubchem ID : | 15060237 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 41.7 |
TPSA : | 82.0 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) : | -6.99 cm/s |
Log Po/w (iLOGP) : | 0.74 |
Log Po/w (XLOGP3) : | 0.33 |
Log Po/w (WLOGP) : | 0.08 |
Log Po/w (MLOGP) : | -0.26 |
Log Po/w (SILICOS-IT) : | 0.22 |
Consensus Log Po/w : | 0.22 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.32 |
Solubility : | 7.19 mg/ml ; 0.0476 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.62 |
Solubility : | 3.66 mg/ml ; 0.0242 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.62 |
Solubility : | 3.58 mg/ml ; 0.0237 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | Packing Group: | N/A |
GHS Pictogram: |
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* 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 |
---|---|---|
94% | With potassium hydroxide; at 100.0℃; for 3.0h; | Ammonia was blown into ethanol (50 mL)A solution of saturated ammonia in ethanol (about 10%) was prepared. 2-Chloro-3-cyano-6-methylpyridine (3.05 g) was added thereto and reacted in an autoclave at 170 C for 15 hours. The reaction solution was cooled to room temperature and concentrated under reduced pressure. Water was added to the residue, and the mixture was extracted with ethyl acetate, dried over anhydrous sodium sulfate, and concentrated. The resulting residue was purified by silica gel column chromatography (gradient of hexane: ethyl acetate = 9: 1 to 1: 9) to obtain 2-amino-3-cyano-6-methylpyridine 1.10 g (41%).To the resulting 2-amino-3-cyano-6-methylpyridine 1.10 g was added 15% potassium hydroxide (10 mL)The mixture was stirred at 100 C for 3 hours. The reaction solution was cooled to room temperature, and the pH value was adjusted to 4 to 5 by adding 4 N hydrochloric acid dropwise. The precipitated crystals were collected by filtration, washed further with water and air-dried.obtainAmino-6-methylnicotinic acid 1.18 g (94% yield). The overall yield was 38.5%. |
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