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162254690 molecular structure
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(2Z)-but-2-enedioic acid 3-ethyl 5-methyl 2-{[2-amino(2H4)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 160555
Molecular Formular: C24H29ClN2O9
Molecular Mass: 524.94806
Monoisotopic Mass: 524.1561582
SMILES and InChIs

SMILES:
N1C(=C(C(C(=C1COCCN)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
OC(=O)/C=C\C(=O)O.NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1Cl
InChI:
InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
TZNOWAJJWCGILX-BTJKTKAUSA-N

Cite this record

CBID:160555 http://www.chembase.cn/molecule-160555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid 3-ethyl 5-methyl 2-{[2-amino(2H4)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
maleic acid 3-ethyl 5-methyl 2-{[2-amino(2H4)ethoxy]methyl}-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl)-6-methyl-1,4-dihydropyridine-d4 Maleic Acid Salt
Amlodipine-d4 Maleic Acid Salt
PubChem SID
162254690
PubChem CID
45358916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A633502 external link Add to cart
PubChem 45358916 external link
Data Source Data ID Price
TRC
A633502 external link Add to cart Please log in.
Data Source Data ID
PubChem 45358916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.366646  LogD (pH = 7.4) -0.37164375 
Log P 1.6355954  Molar Refractivity 108.6381 cm3
Polarizability 41.695133 Å3 Polar Surface Area 99.88 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
172-174°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A633502 external link
A deuterated dihydropyridine calcium channel blocker.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Arrowsmith, J.E., et al.: J. Med. Chem., 29, 1696 (1986)
  • • burges, R.A., et al.: J. Cardiovasc Pharmacol., 9, 110 (1986)
  • • Packer, M., et al.: N. Engl. J. Med., 335, 1107 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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