2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate

• ChemBase编号: 167060
• 分子式: C10H11Cl2NO3
• 平均质量: 264.10524
• 单一同位素质量: 263.01159858
• SMILES: c1(c([n+](c(c(c1Cl)C(=O)OCC)Cl)[O-])C)C
• Canonical SMILES: CCOC(=O)c1c(Cl)c(C)c([n+](c1Cl)[O-])C
• InChI: InChI=1S/C10H11Cl2NO3/c1-4-16-10(14)7-8(11)5(2)6(3)13(15)9(7)12/h4H2,1-3H3
• InChIKey: VROYSRRGEROIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate
• IUPAC传统名: 2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate
• 别名: Ethyl 2,4-Dichloro-5,6-dimethylpyridine-3-carboxylate 1-Oxide; 2,4-Dichloro-5,6-dimethyl-3-pyridinecarboxylic Acid Ethyl Ester 1-Oxide; 2,4-Dichloro-5,6-dimethyl Nicotinic Acid Ethyl Ester 1-Oxide

登记号

• PubChem SID: 162261193
• PubChem CID: 71315965

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.526958
• LogD (pH = 7.4): 2.526958
• Log P: 2.526958
• 摩尔折射率: 64.1031 cm^3
• 极化性: 23.731392 Å^3
• 极化表面积: 51.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - D434190

Omeprazole intermediate