ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate

• ChemBase编号: 168470
• 分子式: C10H12ClNO2
• 平均质量: 213.66078
• 单一同位素质量: 213.05565631
• SMILES: c1(c(nc(c(c1)C(=O)OCC)Cl)C)C
• Canonical SMILES: CCOC(=O)c1cc(C)c(nc1Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-4-14-10(13)8-5-6(2)7(3)12-9(8)11/h5H,4H2,1-3H3
• InChIKey: BPYMGOJIXZADHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate
• IUPAC传统名: ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate
• 别名: 2-Chloro-5,6-dimethyl-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 2-Chloro-5,6-dimethyl-3-pyridinecarboxylate; Ethyl 2-Chloro-5,6-dimethylnicotinate

登记号

• CAS号: 1159977-35-1
• PubChem SID: 162262602
• PubChem CID: 46781535

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.584862
• LogD (pH = 7.4): 2.5848715
• Log P: 2.5848718
• 摩尔折射率: 56.1738 cm^3
• 极化性: 21.207308 Å^3
• 极化表面积: 39.19 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; Methanol
• 外观: Yellow Liquid

详细说明

Toronto Research Chemicals - E901840

An intermediate in the preparation of Omeprazole metabolites.