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CAS No. : | 285991-71-1 | MDL No. : | MFCD16040003 |
Formula : | C9H8ClNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SYUCKMHGOHWLJH-UHFFFAOYSA-N |
M.W : | 197.62 | Pubchem ID : | 12163147 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.07 |
TPSA : | 39.19 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) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 1.72 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 2.03 |
Log Po/w (MLOGP) : | 1.55 |
Log Po/w (SILICOS-IT) : | 2.75 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.56 |
Solubility : | 0.545 mg/ml ; 0.00276 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 1.05 mg/ml ; 0.00533 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.59 |
Solubility : | 0.0509 mg/ml ; 0.000258 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
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 |
---|---|---|
76.3% | at 130 - 150℃; | A mixture of 1 (IV series) and phosphorus pentacloride in molar ratio 1:1.1 was heated with reflux condenser at 130-150°C for15-20 min. After cooling, crashed ice was added. Precipitated crystals were filtered, washed with water and acetone and recrystallized from ethanol. Yield 76.3 percent |
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