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CAS No. : | 27667-34-1 | MDL No. : | MFCD01463823 |
Formula : | C10H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LJYFMHAOCYPGMX-UHFFFAOYSA-N |
M.W : | 175.18 | Pubchem ID : | 600167 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.06 |
TPSA : | 42.09 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) : | -6.64 cm/s |
Log Po/w (iLOGP) : | 1.86 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 1.54 |
Log Po/w (MLOGP) : | 1.34 |
Log Po/w (SILICOS-IT) : | 2.57 |
Consensus Log Po/w : | 1.67 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.48 mg/ml ; 0.00847 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.49 |
Solubility : | 5.62 mg/ml ; 0.0321 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.73 |
Solubility : | 0.0325 mg/ml ; 0.000185 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
54% | With potassium carbonate; dimethyl sulfate In methanol; water; acetone | 4-Methoxy-1H-quinolin-2-one To a suspension of 2,4-dihydroxy quinoline (3.00 g, 18.6 mmol) and potassium carbonate (5.14 g, 37.2 mmol) in acetone (500 mL) was added dimethyl sulfate (2.1 mL, 22 mmol) and the resulting mixture heated at reflux during 5 hrs. The solvent was removed in vacuo and the residue triturated in water. The product was collected by filtration, washed with water and triturated from methanol to give 4-methoxy 2-quinolone (1.76 g, 54percent) as a white solid, that had identical 1H NMR data as reported (Reisch et al., Arch. Pharm., 1980, 313, 751-755). |
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