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CAS No. : | 223778-54-9 | MDL No. : | MFCD09999135 |
Formula : | C8H7ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KAVGGMKKDUTMJP-UHFFFAOYSA-N |
M.W : | 170.59 | Pubchem ID : | 14687917 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 43.33 |
TPSA : | 26.3 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) : | -5.94 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 2.16 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.61 |
Consensus Log Po/w : | 2.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.41 |
Solubility : | 0.663 mg/ml ; 0.00389 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.21 mg/ml ; 0.00712 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.08 |
Solubility : | 0.141 mg/ml ; 0.000824 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
92% | With manganese(IV) oxide In dichloromethane at 20 - 45℃; for 20.5 h; | Manganese dioxide (16 g, 184 mmol) was added to a solution of the product of preparation 58 (5.68 g, 33 mmol) in dichloromethane (300 mL) and the mixture was heated for 45° C. for 2.5 hours and at room temperature for 18 hours. The mixture was then filtered through Arbocel.(R)., washing through with dichloromethane, and the filtrate was concentrated in vacuo to afford the title compound as a yellow oil in 92percent yield, 5.2 g. 1H NMR (CDCl3, 400 MHz) δ: 4.02(s, 3H), 7.19(m, 1H), 7.63(d, 1H), 7.79(d, 1H), 10.40(s, 1H). |
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