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2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid
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ChemBase ID:
163693
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Molecular Formular:
C28H29ClN2O8
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Molecular Mass:
556.99146
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Monoisotopic Mass:
556.16124358
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SMILES and InChIs
SMILES:
N1C(=C(C(C(=C1COCCNC(=O)c1c(cccc1)C(=O)O)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
Canonical SMILES:
CCOC(=O)C1=C(COCCNC(=O)c2ccccc2C(=O)O)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
InChI:
InChI=1S/C28H29ClN2O8/c1-4-39-28(36)24-21(15-38-14-13-30-25(32)17-9-5-6-10-18(17)26(33)34)31-16(2)22(27(35)37-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,31H,4,13-15H2,1-3H3,(H,30,32)(H,33,34)
InChIKey:
IAYRABGXHCLELQ-UHFFFAOYSA-N
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Cite this record
CBID:163693 http://www.chembase.cn/molecule-163693.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid
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IUPAC Traditional name
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2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid
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Synonyms
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2-[[2-[(2-Carboxybenzoyl)amino]ethoxy]methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester
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2-Carboxybenzoyl Amlodipine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.542294
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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1.1174977
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LogD (pH = 7.4)
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-0.3520717
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Log P
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2.0847561
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Molar Refractivity
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146.0086 cm3
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Polarizability
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54.99518 Å3
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Polar Surface Area
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140.26 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent