ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 807502
• 分子式: C13H12BrNO3S
• 平均质量: 342.20828
• 单一同位素质量: 340.97212625
• SMILES: s1c(ncc1C(=O)OCC)c1cc(c(cc1)Br)OC
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(c(c1)OC)Br
• InChI: InChI=1S/C13H12BrNO3S/c1-3-18-13(16)11-7-15-12(19-11)8-4-5-9(14)10(6-8)17-2/h4-7H,3H2,1-2H3
• InChIKey: KLPYNMIFXBEPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(4-bromo-3-methoxyphenyl)-1,3-thiazole-5-carboxylate
• 别名: 2-(4-BROMO-3-METHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7606108
• LogD (pH = 7.4): 3.7606144
• Log P: 3.7606146
• 摩尔折射率: 87.012 cm^3
• 极化性: 30.06594 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%