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CAS No. : | 132203-70-4 | MDL No. : | MFCD00865853 |
Formula : | C27H28N2O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KJEBULYHNRNJTE-DHZHZOJOSA-N |
M.W : | 492.52 | Pubchem ID : | 5282138 |
Synonyms : |
FRC-8653
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.26 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 139.64 |
TPSA : | 119.68 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 4.08 |
Log Po/w (XLOGP3) : | 4.11 |
Log Po/w (WLOGP) : | 3.79 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 3.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.94 |
Solubility : | 0.00569 mg/ml ; 0.0000115 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.33 |
Solubility : | 0.000231 mg/ml ; 0.000000468 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -6.86 |
Solubility : | 0.0000683 mg/ml ; 0.000000139 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.76 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
91.5% | Stage #1: for 1 h; Reflux Stage #2: With hydrogenchloride In ethanol; water for 1 h; Reflux |
1. In a 250 ml bottle, added material a: 2-(3-nitrophenylmethylene)acetoacetic acid methyl ester (54g, 0.184mol) and material b:3-amino-2-butenoic acid cinnamyl ester (40g, 0.184mol) and anhydrous ethanol (80g), heating reflux 1 hour; 2. To step 1 added concentrated hydrochloric acid to the reaction system (> 35percent) 3.31 ml, continue to reflux for 1 hour, the rear cooling crystallization, filtering to obtain cilnidipine crude; thick quantity : 80.7g; yield 88.98percent ; M.P.: 106.1-106.7 °C; maximum shan Za : 0.2percent, a total of 10 small impurity peak, content: 99.25percent.Receiving product: 80.77gYield 89.07percent,M.P.: 106.0-106.8 °CThe maximum shan Za : 0.29percentA total of 9 small impurity peakContent: 99.18percent 3. In accordance with the weight ratio of ethanol: crude = 3:1 use anhydrous ethanol is added in the amount in step 2 the horizontal thick Sydney obtained in recrystallization, to get finished product Cini the horizontal.Yield 91.5percent,M.P.: 107.4-108.2 °CThe maximum shan Za : 0.1460percentThe minimum shan Za : 0.0502percentA total of 2 a small impurity peakContent: 99.8percent |