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74936-72-4 molecular structure
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5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

ChemBase ID: 167623
Molecular Formular: C16H16N2O6
Molecular Mass: 332.30804
Monoisotopic Mass: 332.10083624
SMILES and InChIs

SMILES:
C1(=C(C(C(=C(N1)C)C(=O)OC)c1cc(ccc1)[N+](=O)[O-])C(=O)O)C
Canonical SMILES:
COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)O)C
InChI:
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
InChIKey:
JPXPPUOCSLMCHK-UHFFFAOYSA-N

Cite this record

CBID:167623 http://www.chembase.cn/molecule-167623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Synonyms
rac-1,4-Dihydro-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid
1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl Ester
5-(Methoxycarbonyl)-2,6-diMethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
1,4-DHPCOOH
乐卡地平母核
CAS Number
74936-72-4
PubChem SID
162261756
PubChem CID
173322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 173322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7380402  H Acceptors
H Donor LogD (pH = 5.5) -0.32578674 
LogD (pH = 7.4) -1.8534784  Log P 1.4362669 
Molar Refractivity 86.3914 cm3 Polarizability 31.914448 Å3
Polar Surface Area 118.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Light-Yellow Solid expand Show data source
Melting Point
183-186°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D449123 external link
1,4-Dihydropyridine derivative used in the prevention and therapy of atherosclerotic degradation of arterial walls.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Henry, P.D., et al.: Clin. Invest. Med., 10, 601 (1987)
  • • Weinstein, D.B., et al.: Am. J. Med., 86, 27 (1987)
  • • Gaviraghi, G., et al.: Pharmacol. Res., 31, 251 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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