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CAS No. : | 56241-09-9 | MDL No. : | MFCD01861859 |
Formula : | C9H6ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MVWIXKFNHOXLBU-UHFFFAOYSA-N |
M.W : | 179.60 | Pubchem ID : | 824649 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.58 |
TPSA : | 32.86 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) : | 1.75 |
Log Po/w (XLOGP3) : | 1.68 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 2.22 |
Log Po/w (SILICOS-IT) : | 3.22 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.63 |
Solubility : | 0.422 mg/ml ; 0.00235 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.98 |
Solubility : | 1.86 mg/ml ; 0.0104 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0108 mg/ml ; 0.00006 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.61 |
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: |
* 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 |
---|---|---|
66% | for 4 h; Heating / reflux | A solution of 4-chloro-2H-isoquinolin-l-one (Product of Step 2,3. 1 g, 17 mmol) in POC13 (20 mL) was refluxed for 4 h. After cooling and concentration, the residue was extracted with CHC13 (50 ml) and neutralized with IN NaOH. The organic layer was washed with brine, dried over MgS04 and concentrated in vacuo. The crude product was purified by flash column chromatograph (Biotage Flash 40M) eluted with 5percent EtOAc in hexane to give the product (2.3 g, 66percent). 1H NMR (400 MHz, CDC13) b ppm 7.77 (ddd, J=8. 31, 7.09, 1.22 Hz, 1 H), 7.88 (ddd, J=8. 3 1, 7.09, 1.22 Hz, 1 H), 8.23 (d, J=8. 31 Hz, 1 H), 8. 34 (s, 1 H), 8. 36 (d, J=8. 56 Hz, 1 H); MS 198 (M+H) +. |
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