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CAS No. : | 143878-29-9 | MDL No. : | MFCD22381061 |
Formula : | C12H12ClNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LCPRNYGRYCDBOM-UHFFFAOYSA-N |
M.W : | 269.68 | Pubchem ID : | 10635698 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 66.39 |
TPSA : | 64.63 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) : | -6.82 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 1.58 |
Log Po/w (WLOGP) : | 1.83 |
Log Po/w (MLOGP) : | 1.57 |
Log Po/w (SILICOS-IT) : | 2.57 |
Consensus Log Po/w : | 1.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.49 |
Solubility : | 0.872 mg/ml ; 0.00324 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.764 mg/ml ; 0.00283 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.77 |
Solubility : | 0.0458 mg/ml ; 0.00017 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
89.8% | at 90℃; for 8 h; | The resulting intermediate 7 (30 g, 0.11 mol), water (150 mL),Propylene glycol monomethyl ether (36mL) and 50percent sodium hydroxide solution (90mL), slowly heated to 90 ° C with stirring, the same temperature for 8h, the reaction was monitored by TLC. After the reaction is completed,Cooled to 5 ° C with ice bath and stirred for 2h, filtered with suction,The filter cake was washed with an appropriate amount of water added to 500mL single-necked flask,Water (210 mL) and propylene glycol monomethyl ether (35 mL) were added,The temperature of the reaction solution was raised to 80 ° C and the reaction solution became homogeneous.Dilute dilute hydrochloric acid, adjust pH to about 3, precipitated solid.After cooling to 10 ° C, stirring was continued for 2h. Suction filtration,The filter cake was washed with an appropriate amount of water and dried to give an off-white solid,Yield 20.8g, yield 89.8percent, purity 99percent |
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