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

• ChemBase编号: 154218
• 分子式: C17H16N2O6
• 平均质量: 344.31874
• 单一同位素质量: 344.10083624
• SMILES: Cc1c(c(c(c(n1)C)C(=O)OC)c1ccccc1[N+](=O)[O-])C(=O)OC
• 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-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• IUPAC传统名: 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
• 别名: 2,6-Dimethyl-4-(2′-nitrophenyl)-3,5-pyridinecarboxylic acid dimethyl ester; Oxidized Nifedipine; 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3,5-Dimethyl Ester; Dimethyl 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate; B 4759; Dehydro Nifedipine

登记号

• CAS号: 67035-22-7
• MDL号: MFCD00153847
• PubChem SID: 162248357
• PubChem CID: 128753

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: 34.669144 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: Pale Yellow Solid; yellow powder
• 熔点: 100-105 °C; 102-105°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 41
• 安全公开号: 26-39
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ~95% (HPLC)
• Empirical Formula (Hill Notation): C17H16N2O6

详细说明

Sigma Aldrich - UC167

Biochem/physiol Actions
CYP3A4 nifedipine metabolite. Nifedipine (parent compound) is an antianginal and antihypertensive agent.

Toronto Research Chemicals - D229800

The main 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)