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CAS No. : | 82771-60-6 | MDL No. : | MFCD05861543 |
Formula : | C9H10ClN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BLRKQLICTKRDDZ-UHFFFAOYSA-N |
M.W : | 167.64 | Pubchem ID : | 12595069 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.79 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 2.37 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.51 |
Solubility : | 0.516 mg/ml ; 0.00308 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.83 |
Solubility : | 2.49 mg/ml ; 0.0149 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.89 |
Solubility : | 0.0217 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
915 mg | With manganese(IV) oxide In dichloromethane at 20℃; for 16 h; | Example 32: 7-Chloro-3,4-dihydroisoquinoline Int-50 [00379] To a solution of 7-chloro-l ,2,3,4-tetrahydro-isoquinoline ( 1.15 g, 6.86 mmol) in DCM (70.0 mL, 1090 mmol) was added Mn02 (5.96 g, 68.6 mmol) at rt, and the mixture was stirred for 16h. The reaction was filtered through a Celite pad and the residual solid was rinsed with DCM several times. The filtrate was concentrated in vacuo and the residue was purified by ISCO silica gel column chromatography (40g, eluting with 50percent EtOAc in DCM, 50mL/min flow) to give 915 mg of the title compound as colorless solid. NMR (400 MHz, DMSO-d6) δ 8.35 (t, J = 2.1 Hz, 1H), 7.52 (d, J = 2.2 Hz, 1H), 7.46 (dd, J = 8.0, 2.3 Hz, 1H), 7.28 (d, J = 8.0 Hz, 1H), 3.70 - 3.63 (m, 2H), 2.71 - 2.65 (m, 2H). |
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