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CAS No. : | 252056-70-5 | MDL No. : | MFCD07375122 |
Formula : | C7H7N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MXGVUDGLKVQZPB-UHFFFAOYSA-N |
M.W : | 133.15 | Pubchem ID : | 21864566 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.32 |
TPSA : | 62.7 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) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 1.12 |
Log Po/w (XLOGP3) : | 0.59 |
Log Po/w (WLOGP) : | 0.85 |
Log Po/w (MLOGP) : | -0.48 |
Log Po/w (SILICOS-IT) : | 1.04 |
Consensus Log Po/w : | 0.62 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.48 |
Solubility : | 4.4 mg/ml ; 0.033 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.48 |
Solubility : | 4.41 mg/ml ; 0.0331 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.1 |
Solubility : | 1.05 mg/ml ; 0.00785 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
59% | With hydrogenchloride; sodium nitrite In water | (c) 5-Chloro-3-methyl-pyridine-2-carbonitrile. To a brown emulsion of 5-amino-3-methyl-pyridine-2-carbonitrile (1.35 g, 10.1 mmol), copper (I) chloride (2.11 g, 21.3 mmol) and 12 N HCl (3.6 mL) at 0° C. was added slowly a clear solution of sodium nitrite (0.770 g, 11.1 mmol) in water (3.3 mL). The resulting green suspension was stirred at 0° C. for an additional 10 min and then equilibrated to room temperature. The green suspension was then extracted with diethyl ether (4*200 mL), dried over Na2SO4, and the solvent was removed by evaporation. The residue was purified by flash column chromatography (silica gel, elution with EtOAc:hexanes, 1:5), to give 0.913 g (59percent) of the title compound as a white solid. 1H NMR (CDCl3): 8.50 (d, 1H, J=2.2 Hz), 7.68 (d, 1H, J=2.2 Hz), 2.57 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; | Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of C35 (18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated under reduced pressure to afford the product as a yellow solid. Yield: 16 g, 120 mmol, 89percent.1H NMR (400 MHz, DMSO-d6) δ 1 1 .07 (br s, 1 H), 8.08 (d, J=2.6 Hz, 1 H), 7.20 (d, J=2.3 Hz, 1 H), 2.40 (s, 3H) |
89% | With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; | Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of C29 (18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated under reduced pressure to afford the product as a yellow solid. Yield: 16 g, 120 mmol, 89percent.1H NMR (400 MHz, DMSO-cie) δ 1 1 .07 (br s, 1 H), 8.08 (d, J=2.6 Hz, 1 H), 7.20 (d, J=2.3 Hz, 1 H), 2.40 (s, 3H). |
89% | With sulfuric acid; sodium nitrite In water at 0 - 100℃; for 3 h; | Sodium nitrite (1.6 M aqueous solution containing 10.3 g of sodium nitrite, 149 mmol) was slowly added to a 0 °C solution of 5-amino-3-methylpicolinonitrile (048)(18.0 g, 135 mmol) in water (243 mL) and concentrated sulfuric acid (67.5 mL). The reaction mixture was warmed to room temperature and then stirred at 100 °C for 3 hours, whereupon it was cooled and extracted with ethyl acetate (3 x 75 mL). The combined organic layers were washed with water (2 x 75 mL) and with saturated aqueous sodium chloride solution (2 x 75 mL), dried, filtered, and concentrated underreduced pressure to afford 5-hydroxy-3-methylpicolinonitrile as a yellow solid. Yield: 16 g, 120 mmol, 89percent. 1H NMR (400 MHz, DMSO-d6) o 11.07 (brs, 1H), 8.08 (d, J=2.6 Hz, 1H), 7.20 (d, J=2.3 Hz, 1H), 2.40 (s, 3H). |
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