ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase编号: 807503
• 分子式: C13H12BrNO2S
• 平均质量: 326.20888
• 单一同位素质量: 324.97721163
• SMILES: s1c(ncc1C(=O)OCC)c1ccc(cc1)CBr
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1)CBr
• InChI: InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-8-15-12(18-11)10-5-3-9(7-14)4-6-10/h3-6,8H,2,7H2,1H3
• InChIKey: XPGFKORWGMQLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[4-(bromomethyl)phenyl]-1,3-thiazole-5-carboxylate
• 别名: 2-(4-BROMOMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9222665
• LogD (pH = 7.4): 3.9222705
• Log P: 3.9222705
• 摩尔折射率: 85.7764 cm^3
• 极化性: 29.223007 Å^3
• 极化表面积: 39.19 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%