3-(2-cyanoethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 167620
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: C1(=C(C(C(=C(N1)C)C(=O)OCCC#N)c1cc(ccc1)[N+](=O)[O-])C(=O)OC)C
• Canonical SMILES: N#CCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
• InChI: InChI=1S/C19H19N3O6/c1-11-15(18(23)27-3)17(13-6-4-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-5-8-20/h4,6-7,10,17,21H,5,9H2,1-3H3
• InChIKey: PVYKGJCGTZQNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyanoethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-(2-cyanoethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-Cyanoethyl 5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate; 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-(2-Cyanoethyl) 5-Methyl Ester

登记号

• CAS号: 75130-24-4
• PubChem SID: 162261753
• PubChem CID: 10916009

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3236246
• LogD (pH = 7.4): 1.5838686
• Log P: 1.5884392
• 摩尔折射率: 101.928 cm^3
• 极化性: 37.52822 Å^3
• 极化表面积: 134.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide
• 外观: Yellow Solid
• 熔点: 128-131°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D449118

1,4-Dihydropyridine derivative used in the prevention and therapy of atherosclerotic degradation of arterial walls.

参考文献

• Henry, P.D., et al.: Clin. Invest. Med., 10, 601 (1987)
• Weinstein, D.B., et al.: Am. J. Med., 86, 27 (1987)
• Gaviraghi, G., et al.: Pharmacol. Res., 31, 251 (1987)