oxalic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

• ChemBase编号: 165596
• 分子式: C22H25ClN2O9
• 平均质量: 496.8949
• 单一同位素质量: 496.12485807
• SMILES: n1c(c(c(c(c1COCCN)C(=O)OCC)c1c(cccc1)Cl)C(=O)OC)C.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCOCc1nc(C)c(c(c1C(=O)OCC)c1ccccc1Cl)C(=O)OC
• InChI: InChI=1S/C20H23ClN2O5.C2H2O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;3-1(4)2(5)6/h5-8H,4,9-11,22H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: VAHKAMHZXZAAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxalic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
• IUPAC传统名: oxalic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
• 别名: 2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester Oxalate; Amlodipine Impurity D; Dehydro Amlodipine Oxalate

登记号

• CAS号: 1216406-90-4
• PubChem SID: 162259729
• PubChem CID: 46780580

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32089967
• LogD (pH = 7.4): 0.655259
• Log P: 2.6622403
• 摩尔折射率: 106.2275 cm^3
• 极化性: 42.46598 Å^3
• 极化表面积: 100.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White to Off-White Solid
• 熔点: 106-108°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - D229100

Amlodipine impurity D.

参考文献

• Bocker, R., et al.: J. Med. Chem., 29, 1596 (1986)
• Bechard, S., et a.: Int. J. Pharm., 87, 133 (1986)
• Fasani, E., et al.: J. Org. Chem., 71, 2037 (1986)
• Jang, D., et al.: Eur. J. Pharm. Sci., 28, 405 (1986)