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CAS No. : | 5398-79-8 | MDL No. : | MFCD02664807 |
Formula : | C8H6Cl2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GWTUGCOXTFFBMM-UHFFFAOYSA-N |
M.W : | 205.04 | Pubchem ID : | 94788 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 48.01 |
TPSA : | 37.3 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) : | -5.54 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 2.83 |
Log Po/w (WLOGP) : | 2.62 |
Log Po/w (MLOGP) : | 2.82 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.151 mg/ml ; 0.000738 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.11 mg/ml ; 0.000536 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.079 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
91% | at 110℃; for 3 h; | To a stirred solution of 2-(2,5-dichlorophenyl)acetonitrile (700 mg, 3.76 mmol, 1.00 equiv) in water (6 mL) was added sulfuric acid (8 mL) dropwise. The resulting solution was stirred for 3 h at 110 °C in an oil bath, diluted with H20 (100 mL), extracted with dichloromethane (3x50 mL) and the combined organic layers washed with brine (3x100 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure to provide 700 mg (91percent) of the product as a white solid. |
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