5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 277442
• 分子式: C17H18N2O6
• 平均质量: 346.33462
• 单一同位素质量: 346.11648631
• SMILES: C1(=C(NC(=C(C1c1cc([N+](=O)[O-])ccc1)C(=O)OCC)C)C)C(=O)O
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)O)C
• InChI: InChI=1S/C17H18N2O6/c1-4-25-17(22)14-10(3)18-9(2)13(16(20)21)15(14)11-6-5-7-12(8-11)19(23)24/h5-8,15,18H,4H2,1-3H3,(H,20,21)
• InChIKey: MPOOHAOWKYTUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• 别名: 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

登记号

• MDL号: MFCD00722725
• PubChem SID: 164333352
• PubChem CID: 4656727

理论计算性质

• Acid pKa: 3.81857
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0077588973
• LogD (pH = 7.4): -1.505942
• Log P: 1.481104
• 摩尔折射率: 92.1442 cm^3
• 极化性: 33.740627 Å^3
• 极化表面积: 121.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 199 - 201°C
• 疏水性(logP): 3.216

产品相关信息

• 纯度: 95%