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CAS No. : | 108166-01-4 | MDL No. : | MFCD02690144 |
Formula : | C12H11NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KGSIXOOGGCSYTB-UHFFFAOYSA-N |
M.W : | 201.22 | Pubchem ID : | 2308822 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.99 |
TPSA : | 39.19 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) : | -5.8 cm/s |
Log Po/w (iLOGP) : | 2.42 |
Log Po/w (XLOGP3) : | 2.44 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 1.91 |
Log Po/w (SILICOS-IT) : | 2.78 |
Consensus Log Po/w : | 2.38 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.99 |
Solubility : | 0.208 mg/ml ; 0.00103 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.91 |
Solubility : | 0.25 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.17 |
Solubility : | 0.0136 mg/ml ; 0.0000678 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
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: |
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* 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% | at 0 - 65℃; for 12 h; | Step 2: methyl 2-methylquinoline-6-carboxylate: To a solution of 2-methylquinoline-6- carboxylic acid (3.0 g, 16.20 mmol) in methanol (30 ml.), sulphuric acid ( 3ml) was added dropwise at 0°C and then stirred at 65°C for 12h. The reaction mixture was concentrated and to the residue dichloromethane and aqueous sodium carbonate solutions were added. The organic layer was dried with sodium sulphate and concentrated to afford the title compound as a brown solid (1.9 g, 59percent). |
59% | at 0 - 65℃; for 12 h; | Step 2: methyl 2-methylquinoline-6-carboxylate To a solution of 2-methylquinoline-6-carboxylic acid (3.0 g, 16.20 mmol) in methanol (30 ml.), sulphuric acid (3 ml) was added dropwise at 0° C. and then stirred at 65° C. for 12 h. The reaction mixture was concentrated and to the residue dichloromethane and aqueous sodium carbonate solutions were added. The organic layer was dried with sodium sulphate and concentrated to afford the title compound as a brown solid (1.9 g, 59percent). |
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