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76093-33-9 molecular structure
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(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

ChemBase ID: 167621
Molecular Formular: C16H16N2O6
Molecular Mass: 332.30804
Monoisotopic Mass: 332.10083624
SMILES and InChIs

SMILES:
C1(=C([C@H](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([C@H]1c1cccc(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)/t14-/m1/s1
InChIKey:
JPXPPUOCSLMCHK-CQSZACIVSA-N

Cite this record

CBID:167621 http://www.chembase.cn/molecule-167621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
IUPAC Traditional name
(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Synonyms
(-)-1,4-Dihydro-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid
(R)-(-)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester
CAS Number
76093-33-9
PubChem SID
162261754
PubChem CID
748472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D449120 external link Add to cart
PubChem 748472 external link
Data Source Data ID Price
TRC
D449120 external link Add to cart Please log in.
Data Source Data ID
PubChem 748472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -1.8917458  Log P 1.1020321 
Molar Refractivity 87.3956 cm3 Polarizability 31.914448 Å3
Polar Surface Area 121.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.764913 
H Acceptors H Donor
LogD (pH = 5.5) -0.4206924 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Light-Yellow Solid 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 - D449120 external link
1,4-Dihydropyridine derivative used in the prevention and therapy of atherosclerotic degradation of arterial walls.

REFERENCES

REFERENCES

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  • • 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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