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CAS No. : | 74073-22-6 | MDL No. : | MFCD00800930 |
Formula : | C12H10Cl2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QQXPSPWWWCQBFM-RMKNXTFCSA-N |
M.W : | 273.11 | Pubchem ID : | 11821770 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 67.27 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.1 |
Log Po/w (WLOGP) : | 3.03 |
Log Po/w (MLOGP) : | 2.88 |
Log Po/w (SILICOS-IT) : | 3.67 |
Consensus Log Po/w : | 3.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.48 |
Solubility : | 0.0897 mg/ml ; 0.000328 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.68 |
Solubility : | 0.0572 mg/ml ; 0.000209 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.13 |
Solubility : | 0.0202 mg/ml ; 0.000074 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.6 |
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 |
---|---|---|
91.32% | Stage #1: at 35 - 40℃; Reflux; Large scale Stage #2: With sodium hydroxide In isopropyl alcoholLarge scale |
The 3-amino-crotonic acid cyanogen ethyl ester 1.0 kg (6.49mol) inputs 5.5L isopropanol, inputs under stirring 2,3- two chlorine Asia phenmethyl acetyl methyl acetate 2.0 kg (7.32mol), heating to reflux reaction 6-8h, after the reaction is ended cooling to 35-45°C, inputs potassium hydroxide 550.0g (9.80mol), preserving heat and stirring 2-4h, subsequently inputs 60.0g activated carbon decolourizations 5-15min, filtering, filtrates in 30-40 °C dropwise 1mol/L hydrochloric acid solution to adjust pH value to 5-6, filtering, 40-50 °C decompression drying to obtain the intermediate-4 - (2,3-dichlorophenyl) - 1,4-dihydro -2,6-dimethyl-5-methoxy carbonyl-3-pyridine carboxylic acid 2.11 kg, yield 91.32percent. |
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