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140171-65-9 molecular structure
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3,5-diethyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

ChemBase ID: 160560
Molecular Formular: C21H27ClN2O5
Molecular Mass: 422.90248
Monoisotopic Mass: 422.16084965
SMILES and InChIs

SMILES:
N1C(=C(C(C(=C1COCCN)C(=O)OCC)c1ccccc1Cl)C(=O)OCC)C
Canonical SMILES:
NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OCC)c1ccccc1Cl
InChI:
InChI=1S/C21H27ClN2O5/c1-4-28-20(25)17-13(3)24-16(12-27-11-10-23)19(21(26)29-5-2)18(17)14-8-6-7-9-15(14)22/h6-9,18,24H,4-5,10-12,23H2,1-3H3
InChIKey:
BGGLOZPVAWMSEB-UHFFFAOYSA-N

Cite this record

CBID:160560 http://www.chembase.cn/molecule-160560.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diethyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Traditional name
3,5-diethyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms
2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3,5-Diethyl Ester
3-Ethyl 5-Ethyl 4-(2-Chlorophenyl)-6-methyl-2-[[2- [(2-aminoethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
Amlodipine Diethyl Ester
CAS Number
140171-65-9
PubChem SID
162254695
PubChem CID
11293140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A633550 external link Add to cart
PubChem 11293140 external link
Data Source Data ID Price
TRC
A633550 external link Add to cart Please log in.
Data Source Data ID
PubChem 11293140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0094882  LogD (pH = 7.4) -0.0148312 
Log P 1.9924034  Molar Refractivity 113.3867 cm3
Polarizability 43.529114 Å3 Polar Surface Area 99.88 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A633550 external link
Amlodipine Besilate (A633500) impurity.

REFERENCES

REFERENCES

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  • • Coburn, R., et al.: J. Med. Chem., 31, 2103 (1988)
  • • Gupta, S., et al.: Eur. J. Med. Chem., 38, 867 (1988)
  • • Vazzana, I., et al.: J. Med. Chem., 50, 334 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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