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[ CAS No. 132203-70-4 ] {[proInfo.proName]}

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Chemical Structure| 132203-70-4
Chemical Structure| 132203-70-4
Structure of 132203-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132203-70-4 ]

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

Calculated chemistry of [ 132203-70-4 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.76

Safety of [ 132203-70-4 ]

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:

Application In Synthesis of [ 132203-70-4 ]

* 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.

  • Upstream synthesis route of [ 132203-70-4 ]
  • Downstream synthetic route of [ 132203-70-4 ]

[ 132203-70-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 39562-22-6 ]
  • [ 132203-70-4 ]
YieldReaction ConditionsOperation 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
Reference: [1] Patent: CN105384682, 2016, A, . Location in patent: Paragraph 0084-0100
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