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CAS No. : | 1141-23-7 | MDL No. : | MFCD00190251 |
Formula : | C11H12ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NLCJVRPOYTZTMS-UHFFFAOYSA-N |
M.W : | 241.67 | Pubchem ID : | 4685477 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 60.33 |
TPSA : | 80.39 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 1.06 |
Log Po/w (WLOGP) : | 1.77 |
Log Po/w (MLOGP) : | 1.72 |
Log Po/w (SILICOS-IT) : | 1.81 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.95 |
Solubility : | 2.69 mg/ml ; 0.0111 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.34 |
Solubility : | 1.11 mg/ml ; 0.00458 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.348 mg/ml ; 0.00144 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.91 |
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 |
---|---|---|
89.5% | With sodium hydroxide In water at 65 - 70℃; for 1.5 h; | Intermediate IV120 g (0.537 mol),Sodium hydroxide aqueous solution 600π1 (15 Ν),The reaction was stirred at 65 ~ 70 ° C for 1.5 h,The reaction was completed, cooled to room temperature, 500 ml of toluene and 700 ml of deionized water were added. The mixture was stirred for 20 minutes, allowed to stand for delamination, and the organic layer was discarded. , The water layer with concentrated hydrochloric acid to adjust the pH value to 2 ~ 3, standing, filtration, solid with water, vacuum 55 ~ 60 ° C dry 5h,To give 116 g of a white solid intermediate V in a yield of 89.5percent |
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