3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid

• ChemBase编号: 228904
• 分子式: C12H15NO6
• 平均质量: 269.2506
• 单一同位素质量: 269.08993721
• SMILES: C1(=C(NC(=C(C1C(=O)O)C(=O)OC)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1C(=O)O)C(=O)OC)C
• InChI: InChI=1S/C12H15NO6/c1-5-7(11(16)18-3)9(10(14)15)8(6(2)13-5)12(17)19-4/h9,13H,1-4H3,(H,14,15)
• InChIKey: UNIZLVGRBADFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• IUPAC传统名: 3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carboxylic acid
• 别名: 2,6-Dimethyl-1,4-dihydro-pyridine-3,4,5-tricarboxylic acid 3,5-dimethyl ester

登记号

• MDL号: MFCD00437775
• PubChem SID: 164284814
• PubChem CID: 748455

理论计算性质

• Acid pKa: 3.6006734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9899335
• LogD (pH = 7.4): -3.5087974
• Log P: -1.5642637
• 摩尔折射率: 66.4363 cm^3
• 极化性: 24.97158 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128 - 130°C
• 疏水性(logP): 1.33

产品相关信息

• 纯度: 95%