3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 176707
• 分子式: C28H27ClN2O7
• 平均质量: 538.97618
• 单一同位素质量: 538.15067889
• SMILES: N1C(=C(C(C(=C1COCCN1C(=O)c2c(C1=O)cccc2)C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
• Canonical SMILES: CCOC(=O)C1=C(COCCN2C(=O)c3c(C2=O)cccc3)NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C28H27ClN2O7/c1-4-38-28(35)24-21(15-37-14-13-31-25(32)17-9-5-6-10-18(17)26(31)33)30-16(2)22(27(34)36-3)23(24)19-11-7-8-12-20(19)29/h5-12,23,30H,4,13-15H2,1-3H3
• InChIKey: AHHPZGUFLGCZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-ethyl 5-methyl 4-(2-chlorophenyl)-2-{[2-(1,3-dioxoisoindol-2-yl)ethoxy]methyl}-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 4-(2-Chlorophenyl)-2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethoxy]methyl]-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester; 4-(2-Chlorophenyl)-3-(ethoxycarbonyl)-5-(methoxycarbonyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine; Phthaloyl Amlodipine

登记号

• CAS号: 88150-62-3
• PubChem SID: 164232617
• PubChem CID: 9871958

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.158958
• LogD (pH = 7.4): 3.1779065
• Log P: 3.1781535
• 摩尔折射率: 142.9308 cm^3
• 极化性: 53.609028 Å^3
• 极化表面积: 111.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO
• 外观: Pale Yellow Solid
• 熔点: 140-145°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - P389900

Amlodipine intermediate.

参考文献

• Arrowsmith, J., et al.: J. Med. Chem., 29, 1696 (1986)
• Sudhakar, P., et al.: J. Pharm. Biomed. Anal., 40, 605 (1986)