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

• ChemBase编号: 170187
• 分子式: C16H12N2O6
• 平均质量: 328.27628
• 单一同位素质量: 328.06953611
• 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

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-(2-nitrophenyl)-5-oxo-5H,7H-furo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-methyl-4-(2-nitrophenyl)-5-oxo-7H-furo[3,4-b]pyridine-3-carboxylate
• 别名: 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

登记号

• CAS号: 34785-00-7
• PubChem SID: 164226097
• PubChem CID: 13599652

理论计算性质

• Acid pKa: 13.837509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1137757
• LogD (pH = 7.4): 2.1138058
• Log P: 2.1138062
• 摩尔折射率: 83.0365 cm^3
• 极化性: 32.19041 Å^3
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H825220

Nifedipine (N457000) metabolite.

参考文献

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