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103129-81-3 molecular structure
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3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 160550
Molecular Formular: C20H25ClN2O5
Molecular Mass: 408.8759
Monoisotopic Mass: 408.14519959
SMILES and InChIs

SMILES:
N1C(=C([C@H](C(=C1COCCN)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
Canonical SMILES:
NCCOCC1=C(C(=O)OCC)[C@@H](C(=C(N1)C)C(=O)OC)c1ccccc1Cl
InChI:
InChI=1S/C20H25ClN2O5/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/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
InChIKey:
HTIQEAQVCYTUBX-QGZVFWFLSA-N

Cite this record

CBID:160550 http://www.chembase.cn/molecule-160550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl 5-methyl (4R)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
(R)-amlodipine
Synonyms
(4R)-2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester
(+)-Amlodipine
(R)-(+)-Amlodipine
d-Amlodipine
(R)-Amlodipine
CAS Number
103129-81-3
PubChem SID
162254685
PubChem CID
9801597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A633490 external link Add to cart
PubChem 9801597 external link
Data Source Data ID Price
TRC
A633490 external link Add to cart Please log in.
Data Source Data ID
PubChem 9801597 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 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
101-103°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A633490 external link
(R)-Enantiomer of Amlodipine (A633495). A dihydropyridine calcium channel blocker; activity resides mainly in the (-)-isomer.

REFERENCES

REFERENCES

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  • • Arrowsmith, J.E., et al.: J. Med. Chem., 29, 1696 (1986)
  • • Burges, R.A., et al.: J. Cardiovasc. Pharmacol., 9, 110 (1986)
  • • Haria, M., et al.: Drugs, 50, 560 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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