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103026-83-1 molecular structure
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3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

ChemBase ID: 165660
Molecular Formular: C20H22N2O6
Molecular Mass: 386.39848
Monoisotopic Mass: 386.14778643
SMILES and InChIs

SMILES:
c1(ccccc1[N+](=O)[O-])c1c(c(nc(c1C(=O)OC)C)C)C(=O)OCC(C)C
Canonical SMILES:
COC(=O)c1c(C)nc(c(c1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C
InChI:
InChI=1S/C20H22N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11H,10H2,1-5H3
InChIKey:
PCNPLNDGLOCZGS-UHFFFAOYSA-N

Cite this record

CBID:165660 http://www.chembase.cn/molecule-165660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
IUPAC Traditional name
3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
Synonyms
2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(2-Methylpropyl) Ester
Dehydro Nisoldipine
CAS Number
103026-83-1
PubChem SID
162259793
PubChem CID
10385461

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D229900 external link Add to cart
PubChem 10385461 external link
Data Source Data ID Price
TRC
D229900 external link Add to cart Please log in.
Data Source Data ID
PubChem 10385461 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8504431  LogD (pH = 7.4) 3.8567 
Log P 3.8567803  Molar Refractivity 103.3398 cm3
Polarizability 40.173542 Å3 Polar Surface Area 111.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
78-80°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 - D229900 external link
A metabolite of Nisoldipine (N489125).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Grossi, P., et al.: Xenobiotica, 22, 899 (1992)
  • • Hayase, N., et al.: J. Pharm. Sci., 83, 532 (1992)
  • • Barlett, M., et al.: J. Pharm. Biomed. Anal., 18, 335 (1992)
  • • Nayler, W., et al.: J. Clin. Basic Cardiol., 2, 155 (1992)
  • • Mielcarek, J., et al.: J. Pharm.
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PATENTS

PATENTS

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INTERNET

INTERNET

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