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CAS No. : | 6940-57-4 | MDL No. : | MFCD06658293 |
Formula : | C8H9NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FPQMUQPPAYCAME-UHFFFAOYSA-N |
M.W : | 135.16 | Pubchem ID : | 138872 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.4 |
TPSA : | 29.96 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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 1.27 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 0.46 |
Log Po/w (SILICOS-IT) : | 2.11 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.86 |
Solubility : | 1.88 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.5 |
Solubility : | 4.29 mg/ml ; 0.0318 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.72 |
Solubility : | 0.26 mg/ml ; 0.00192 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.24 |
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 |
---|---|---|
92% | Stage #1: With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -75℃; for 1.33333 h; Stage #2: With triethylamine In dichloromethane at -75 - 20℃; for 2 h; |
To a -75°C solution of oxalyl chloride (20 mL, 225 mmol, 1.1 equiv) in methylene chloride (300 mL) was slowly added a solution of dimethylsulfoxide (32 mL, 2.2 equiv) in methylene chloride (400 mL) over 1 hour. The resulting solution was stirred at-75°C for 10 min, and then slowly treated with a solution of [1- (6-] methyl-pyridin-2-yl) -ethanol (28 [G,] 204 mmol, 1 equiv) in methylene chloride (600 mL). The reaction mixture was stirred for 10 min at the same temperature, and then slowly treated with triethylamine (140 mL, 1. [02 MOL, 5APOS;EQUIV).] The resulting, mixture was warmed to [20° OVER] 2 hours, and then quenched with water (500 mL). The organic phase was separated, dried over magnesium sulfate and concentrated in vacuo to yield the crude material. Silica gel chromatography (3: 1 hexanes/ethyl acetate) yielded [1- (6-METHYL-PYRIDIN-2-YL)-ETHANONE] (25.36 g, 92percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With triethylamine In dichloromethane; dimethyl sulfoxide | Step B Preparation of 1-(6-Methyl-pyridin-2-yl)-ethanone To a -75° C. solution of oxalyl chloride (20 mL, 225 mmol, 1.1 equiv) in methylene chloride (300 mL) was slowly added a solution of dimethylsulfoxide (32 mL, 2.2 equiv) in methylene chloride (400 mL) over 1 hour. The resulting solution was stirred at -75° C. for 10 min, and then slowly treated with a solution of 1-(6-methyl-pyridin-2-yl)-ethanol of Step A (28 g, 204 mmol, 1 equiv) in methylene chloride (600 mL). The reaction mixture was stirred for 10 min at the same temperature, and then slowly treated with triethylamine (140 mL, 1.02 mol, 5 equiv). The resulting mixture was warmed to 20° over 2 hours, and then quenched with water (500 mL). The organic phase was separated, dried over magnesium sulfate and concentrated in vacuo to yield the crude material. Silica gel chromatography (3:1 hexanes/ethyl acetate) yielded the title compound (25.36 g, 92percent). |
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