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CAS No. : | 3279-76-3 | MDL No. : | MFCD00006279 |
Formula : | C6H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JEAVIRYCMBDJIU-UHFFFAOYSA-N |
M.W : | 109.13 | Pubchem ID : | 76772 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 32.03 |
TPSA : | 32.86 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) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.37 |
Log Po/w (XLOGP3) : | 0.58 |
Log Po/w (WLOGP) : | 0.68 |
Log Po/w (MLOGP) : | 0.59 |
Log Po/w (SILICOS-IT) : | 2.0 |
Consensus Log Po/w : | 1.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.44 |
Solubility : | 3.99 mg/ml ; 0.0366 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.84 |
Solubility : | 15.7 mg/ml ; 0.144 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.25 |
Solubility : | 0.608 mg/ml ; 0.00557 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.23 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
80% | With silver carbonate In chloroform at 20℃; for 48.5 h; In the dark | Step A. 2-Methoxy-6-methyl-pyridine. To a mixture of 6-methyl-pyridin-2-ol (10.0 g, 91.6 mmol) and Ag2CO3 (34.5 g, 125.1 mmol) in CHCl3 (300 mL) was added Mel (64.4 mL, 1.04 mol) over 30 min. The mixture was stirred for 48 h at rt in the dark, then was filtered through a pad of SiO2, washing with Et2O. The filtrate was concentrated to provide the title compound (9.03 g, 80percent). MS (ESI): mass calcd. for C7H9NO, 123.07; m/z found, 124.3 [M+H]+. 1H NMR (CDCl3): 7.46-7.41 (m, 1H), 6.70 (d, J=7.2, 1H), 6.53 (d, J=8.2, 1H), 3.91 (s, 3H), 2.44 (s, 3H). |
80% | With silver carbonate In tetrahydrofuran at 20℃; Darkness | 1) 3-Bromo-2-methoxy-5,8-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine A mixture of 2-hydroxy-6-methylpyridine (164 g, 1.47 mol), iodomethane (1.35 kg, 9.53 mol), Ag2CO3 (526 g, 1.91 mol) in THF (10 ml) was strirred overnight at ambient temperature while protecting from light. The mixture was filtered through Celite and the filter cake was washed with THF. The filtrate was concentrated in vacuo until all methyl iodide was removed by HPLC analysis to yield 145.6 g (80percent) of 2-methoxy-6-methylpyridine. |
67% | With silver carbonate In dichloromethane at 20℃; for 96 h; | To a solution of 6-methyl-pyridin-2-ol (2.5 g, 0.023 mol) in CH2CI2 (10 mL) at r. t. , under N2, were added AG2CO3 (6 g, 1.5 eq. ) and Mel (5,6 mL, 4 eq). The solution was stirred at r. t. for 4 days, then AG2CO3 was filtered and washed with CH2CI2, and the organic layer was evaporated to dryness. The crude product was purified by flash chromatography (silica gel, EtOAc/cHex 2: 8) to give the title compound (1.9 mg, 67percent) as a white solid. NMR (APOS;H, CDCl3) : 8 7.4 (t, 1H), 6.6 (d, 1H), 6.5 (d, 1H), 3.8 (s, 3H), 2.4 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
27% | With sodium hydroxide In dichloromethane | PREPARATION 133 2-Methoxy-6-methylpyridine Trimethyloxonium tetrafluoroborate (10.0 g, 67.6 mmol) was added portionwise to a suspension of 6-methylpyridin-2-one (7.3 g, 67.0 mmol) in dichloromethane (100 ml), and once addition was complete, the reaction was stirred at room temperature for 24 hours. Dichloromethane (50 ml) and aqueous sodium hydroxide solution (50 ml, 2N) were added and the layers separated. The aqueous phase was extracted with dichloromethane (2*50 ml), the combined organic solutions washed with brine (50 ml), dried (MgSO4) and evaporated under reduced pressure. The crude product was purified by column chromatography on silica gel, using an elution gradient of pentane: dichloromethane (66:34 to 0:100) to afford the title compound (2.25 g, 27percent) as a colourless oil. δ (CDCl3): 2.49 (3H, s), 3.90 (3H, s), 6.38-6.73 (2H, m), 7.23-7.40 (1 H, br d). |
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