3-ethyl 5-methyl 2-[(2-azidoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 161020
• 分子式: C20H23ClN4O5
• 平均质量: 434.87342
• 单一同位素质量: 434.13569754
• SMILES: N1C(=C(C(C(=C1COCCN=[N+]=[N-])C(=O)OCC)c1ccccc1Cl)C(=O)OC)C
• Canonical SMILES: CCOC(=O)C1=C(COCCN=[N+]=[N-])NC(=C(C1c1ccccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C20H23ClN4O5/c1-4-30-20(27)18-15(11-29-10-9-23-25-22)24-12(2)16(19(26)28-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,24H,4,9-11H2,1-3H3
• InChIKey: ORRUHLWSVNVRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl 5-methyl 2-[(2-azidoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-ethyl 5-methyl 2-[(2-azidoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-[(2-Azidoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylic Acid 3-Ethyl 5-Methyl Ester; 2-[(2-Azidoethoxy)methyl]-4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl)-6-methyl-1,4-dihydropyridine

登记号

• CAS号: 88150-46-3
• PubChem SID: 162255155
• PubChem CID: 3092606

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4295707
• LogD (pH = 7.4): 2.448529
• Log P: 2.5628216
• 摩尔折射率: 113.2731 cm^3
• 极化性: 42.493896 Å^3
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 139-142°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A848950

An impurity arising in the synthesis of amlodipine (A633500).

参考文献

• Alker, D., et al.: J. Med. Chem., 33, 1805 (1990)