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CAS No. : | 7159-36-6 | MDL No. : | MFCD00094344 |
Formula : | C10H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MCVMLYSLPCECGO-UHFFFAOYSA-N |
M.W : | 173.17 | Pubchem ID : | 459768 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.7 |
TPSA : | 50.19 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) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 1.63 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | -0.03 |
Log Po/w (SILICOS-IT) : | 1.82 |
Consensus Log Po/w : | 1.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.623 mg/ml ; 0.0036 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.3 |
Solubility : | 0.875 mg/ml ; 0.00505 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.07 |
Solubility : | 0.147 mg/ml ; 0.000851 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.09 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
59.3% | With water; potassium hydroxide In ethanolReflux | To a stirred solution of isoquinolin-4-carbonitrile (Intermediate-13) (3.0 g, 19.45 mmol) in EtOH (30 mL) was added KOH (20 g in 20 mL water) and the mixture was refluxed overnight. It was then cooled to RT and concentrated under reduced pressure. The aqueous layer was washed with Et2O and neutralized using 1N HCl. It was extracted with EtOAc and the organic layer was dried over Na2SO4, filtered, and concentrated to give the title compound (2 g, 59.3percent) as an off white solid. |
59.3% | Reflux | lntermediate-14: lsoquinolin-4-carboxylic acid: To a stirred solution of isoquinolin-4-carbonitrile (lntermediate-13) (3.0 g, 19.45 mmol) in EtOH (30 mL) was added KOH (20 g in 20 mL water) and the mixture was refluxed overnight. It was then cooled to RT and concentrated under reduced pressure. The aqueous layer was washed with Et20 and neutralized using 1 N HCI. It was extracted with EtOAc and the organic layer was dried over Na2S04, filtered, and concentrated to give the title compound (2 g, 59.3percent) as an off white solid. |
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