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CAS No. : | 19230-59-2 | MDL No. : | MFCD07367922 |
Formula : | C7H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DVGNYVVFWIWKON-UHFFFAOYSA-N |
M.W : | 123.15 | Pubchem ID : | 13089810 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 35.7 |
TPSA : | 22.12 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) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 2.02 |
Log Po/w (XLOGP3) : | 1.52 |
Log Po/w (WLOGP) : | 1.4 |
Log Po/w (MLOGP) : | 0.89 |
Log Po/w (SILICOS-IT) : | 1.8 |
Consensus Log Po/w : | 1.53 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.99 |
Solubility : | 1.26 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 3.14 mg/ml ; 0.0255 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.49 |
Solubility : | 0.395 mg/ml ; 0.00321 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H227-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 |
---|---|---|
74% | at 0 - 20℃; | (lb) 2-Methoxy-3-methyl-5-nitropyridine [Formula 9]; Concentrated sulfuric acid (5 ml) and fuming nitric acid (5 ml) were added to 2-methoxy-3- methylpyridine (1.61 g, 13.1 mmol) under ice cooling, and stirred at 0°C for 1 hour and further stirred at room temperature overnight. The reaction mixture was poured onto ice, neutralized with ammonia solution, extracted with ethyl acetate, dried over magnesium sulfate, the solvent was evaporated, thereby yielding the title compound (1.63 g, 9.71 mmol, and 74percent). 1H NMR(400MHz, DMSO-d6) 8 ppm; 2.25(3H, s), 4.04(3H, s), 8.37-8.40(lH, m), 8.92-8.95 (1H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | for 0.25 h; Heating / reflux | Examples; Example 1; 5-Methoxy-2-(((4-methoxy-3-methyl-2- pyridinyl)methyl)sulfinyl)-6-methyl-3H-imidazo[4,5- b] pyridineSodium salt [Formula 7]; (la) 2-Methoxy-3-methylpyridine [Formula 8]; A mixture of 2-fluoro-3-methylpyridine(2.34 g, 21.1 mmol) and a 28percent sodium methoxide methanol solution (7.72 g, 40 mmol) was stirred for 15 minutes under reflux. After the reaction was completed, water was poured into the reaction mixture, and after neutralized, the reaction mixture was extracted with ethyl acetate., dried over magnesium sulfate, and the solvent was evaporated, thereby yielding the title compound (1.62 g, 13.1 mmol, 62percent) as a colorless liquid. 1H NMR(400MHz, DMSO-d6) No. ppm; 2.13 (3H, 3.86(3H, s), 6.87-6.90(lH, m), 7.49-7.55'(lH, m), 7.96-8.02(lH, m) . |
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