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34785-00-7 molecular structure
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methyl 2-methyl-4-(2-nitrophenyl)-5-oxo-5H,7H-furo[3,4-b]pyridine-3-carboxylate

ChemBase ID: 170187
Molecular Formular: C16H12N2O6
Molecular Mass: 328.27628
Monoisotopic Mass: 328.06953611
SMILES and InChIs

SMILES:
c1(c(nc2c(c1c1ccccc1[N+](=O)[O-])C(=O)OC2)C)C(=O)OC
Canonical SMILES:
COC(=O)c1c(C)nc2c(c1c1ccccc1[N+](=O)[O-])C(=O)OC2
InChI:
InChI=1S/C16H12N2O6/c1-8-12(15(19)23-2)13(14-10(17-8)7-24-16(14)20)9-5-3-4-6-11(9)18(21)22/h3-6H,7H2,1-2H3
InChIKey:
NZHFIISQXLFKEF-UHFFFAOYSA-N

Cite this record

CBID:170187 http://www.chembase.cn/molecule-170187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methyl-4-(2-nitrophenyl)-5-oxo-5H,7H-furo[3,4-b]pyridine-3-carboxylate
IUPAC Traditional name
methyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
Synonyms
5,7-Dihydro-2-methyl-4-(2-nitrophenyl)-5-oxo-furo[3,4-b]pyridine-3-carboxylic acid Methyl Ester
4-(2-Nitrophenyl)-2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methylpyridine-3-carboxylic Acid-γ-lactone
BAY-h 2228
Hydroxy Dehydro Nifedipine Lactone
CAS Number
34785-00-7
PubChem SID
164226097
PubChem CID
13599652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825220 external link Add to cart
PubChem 13599652 external link
Data Source Data ID Price
TRC
H825220 external link Add to cart Please log in.
Data Source Data ID
PubChem 13599652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.837509  H Acceptors
H Donor LogD (pH = 5.5) 2.1137757 
LogD (pH = 7.4) 2.1138058  Log P 2.1138062 
Molar Refractivity 83.0365 cm3 Polarizability 32.19041 Å3
Polar Surface Area 111.31 Å2 Rotatable Bonds
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 - H825220 external link
Nifedipine (N457000) metabolite.

REFERENCES

REFERENCES

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  • • Funaki, T., et al.: Biochem. Pharmacol., 38, 4213 (1989)
  • • Bohlooli, S., et al.: J. Pharm. Pharmacol., 56, 1469 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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