Home > Compound List > Compound details
318465-73-5 molecular structure
click picture or here to close

2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid

ChemBase ID: 163693
Molecular Formular: C28H29ClN2O8
Molecular Mass: 556.99146
Monoisotopic Mass: 556.16124358
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

Cite this record

CBID:163693 http://www.chembase.cn/molecule-163693.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid
IUPAC Traditional name
2-[(2-{[4-(2-chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridin-2-yl]methoxy}ethyl)carbamoyl]benzoic acid
Synonyms
2-[[2-[(2-Carboxybenzoyl)amino]ethoxy]methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester
2-Carboxybenzoyl Amlodipine
CAS Number
318465-73-5
PubChem SID
162257828
PubChem CID
9937612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C177785 external link Add to cart
PubChem 9937612 external link
Data Source Data ID Price
TRC
C177785 external link Add to cart Please log in.
Data Source Data ID
PubChem 9937612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.542294  H Acceptors
H Donor LogD (pH = 5.5) 1.1174977 
LogD (pH = 7.4) -0.3520717  Log P 2.0847561 
Molar Refractivity 146.0086 cm3 Polarizability 54.99518 Å3
Polar Surface Area 140.26 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C177785 external link
Amlodipine Besilate (A633500) impurity. Used in the process for preparing Amlodipine benzenesulfonate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle