3,5-bis(2H3)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

• ChemBase编号: 165658
• 分子式: C17H16N2O6
• 平均质量: 344.31874
• 单一同位素质量: 344.10083624
• SMILES: n1c(c(c(c(c1C)C(=O)OC)c1ccccc1[N+](=O)[O-])C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)nc(c(c1c1ccccc1[N+](=O)[O-])C(=O)OC)C
• InChI: InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3
• InChIKey: UMQHJQGNGLQJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(^2H₃)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-bis(^2H₃)methyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• 别名: 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3,5-Di(methyl-d3) Ester; Dimethyl 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate-d6; B 4759-d6; Dehydro Nifedipine-d6

登记号

• CAS号: 125464-52-0
• PubChem SID: 162259791
• PubChem CID: 45038793

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.606124
• LogD (pH = 7.4): 2.6123967
• Log P: 2.6124773
• 摩尔折射率: 89.5956 cm^3
• 极化性: 34.669415 Å^3
• 极化表面积: 111.31 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

• 溶解度: Chloroform
• 外观: Yellow Solid
• 熔点: 97-99°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D229802

The main labelled Nifedipine metabolite in human plasma.

参考文献

• Guengerich, F., et al.: J. Biol. Chem., 261, 5051 (1986)
• Bork, R., et al.: J. Biol. Chem., 264, 910 (1986)
• Kerla, V., et al.: Biochem. Pharmacol., 44, 1745 (1986)