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CAS No. : | 13421-13-1 | MDL No. : | MFCD00060676 |
Formula : | C7H4ClIO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LRRDANNSUCQNDU-UHFFFAOYSA-N |
M.W : | 282.46 | Pubchem ID : | 139452 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.13 |
TPSA : | 37.3 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) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 1.64 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 2.64 |
Log Po/w (MLOGP) : | 3.09 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.79 |
Solubility : | 0.0454 mg/ml ; 0.000161 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.41 |
Solubility : | 0.111 mg/ml ; 0.000393 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.131 mg/ml ; 0.000465 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.71 |
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 |
---|---|---|
74% | at 20℃; | General procedure: To a stirred solution of the corresponding benzoic acid (1.0 equiv) in dry MeOH (2.0 mL per 1.0 mmol of benzoic acid) at 0° C. was added SOCl2 (2.0 equiv) dropwise. After addition, the reaction was allowed to stir at room temperature overnight. The crude reaction was concentrated in vacuo, quenched with water, and extracted with EtOAc. The combined organic layer was washed with saturated aqueous NaHCO3, dried over anhydrous Na2SO4, concentrated by rotary evaporation, and purified by column chromatography to give 21a-b. |
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