2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid

• ChemBase编号: 170428
• 分子式: C16H14N2O7
• 平均质量: 346.29156
• 单一同位素质量: 346.0801008
• SMILES: n1c(c(c(c(c1C)C(=O)OC)c1ccccc1[N+](=O)[O-])C(=O)O)CO
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1ccccc1[N+](=O)[O-])C(=O)O)CO
• InChI: InChI=1S/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)
• InChIKey: ARDQNVJJIRIJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
• 别名: 2-(Hydroxymethyl)-6-methyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 5-Methyl Ester; 4-(2-Nitrophenyl)-2-hydroxymethyl-5-methoxycarbonyl-6-methylpyridine-3-carboxylic Acid; Hydroxydehydro Nifedipine Carboxylate

登记号

• CAS号: 34783-31-8
• PubChem SID: 164226338
• PubChem CID: 13599653

理论计算性质

• Acid pKa: 3.734525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4133672
• LogD (pH = 7.4): -1.8810432
• Log P: 1.2246168
• 摩尔折射率: 86.5287 cm^3
• 极化性: 33.326557 Å^3
• 极化表面积: 142.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 134-136°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under inert atmosphere
• 保存注意事项: Temperature Sensitive

详细说明

Toronto Research Chemicals - H934500

A main metabolite of Nifedipine.

参考文献

• Moldeus, P., et al.: Methods Enzymol., 52, 60 (1978)
• Stopher, D., et al.: J. Cardiovasc. Pharmacol., 12, S55 (1978)
• Mahmoudian, M., et al.: J. Pharm. Pharmacol., 49, 1229 (1978)
• Mohri, K., et al.: Drug Metab. Dispos., 28, 482 (1978)