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CAS No. : | 27810-64-6 | MDL No. : | MFCD03788744 |
Formula : | C10H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZIPLFLRGHZAXSJ-UHFFFAOYSA-N |
M.W : | 173.17 | Pubchem ID : | 260936 |
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) : | 1.03 |
Log Po/w (XLOGP3) : | 1.63 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 1.82 |
Consensus Log Po/w : | 1.5 |
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 : | 1.02 |
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 |
---|---|---|
84% | With hydrogenchloride; water In water at 100℃; for 6 h; | Isoquinoline-5-carbonitrile (6 g, 38.62 mmol) obtained in Step (1) above and distilled water (90 mL) were mixed and stirred. The reaction solution was added with concentrated HCl solution (15 mL) and stirred for about 6 hours at 100°C. The reaction mixture was cooled to room temperature and adjusted to have a pH value in a range of 5∼6 by adding DIPEA (about 40 mL). The resulting solid mixture was stirred for about 3 hours at room temperature and filtered. The residue was dried in an oven at 50°C to obtain the title compound (5.6 g, 84 percent). MS (ESI+, m/z): 174 [M+H]+ |
84% | at 100℃; for 6 h; | Isoquinoline-5-carbonitrile (6 g, 38.62 mmol) obtained in Step (1) above and distilled water (90 mL) were mixed and stirred. The reaction solution was added with concentrated HCl solution (15 mL) and stirred for about 6 hours at 100° C. The reaction mixture was cooled to room temperature and adjusted to have a pH value in a range of 5˜6 by adding DIPEA (about 40 mL). The resulting solid mixture was stirred for about 3 hours at room temperature and filtered. The residue was dried in an oven at 50° C. to obtain the title compound (5.6 g, 84percent). MS (ESI+, m/z): 174 [M+H]+ |
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