3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

• ChemBase编号: 165660
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• 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

名称和登记号

名称

• IUPAC标准名: 3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3-methyl 5-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• 别名: 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(2-Methylpropyl) Ester; Dehydro Nisoldipine

登记号

• CAS号: 103026-83-1
• PubChem SID: 162259793
• PubChem CID: 10385461

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8504431
• LogD (pH = 7.4): 3.8567
• Log P: 3.8567803
• 摩尔折射率: 103.3398 cm^3
• 极化性: 40.173542 Å^3
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 78-80°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D229900

A metabolite of Nisoldipine (N489125).

参考文献

• 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.