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

• ChemBase编号: 807499
• 分子式: C13H12BrNO2S
• 平均质量: 326.20888
• 单一同位素质量: 324.97721163
• SMILES: s1c(ncc1C(=O)OCC)c1c(cc(cc1)Br)C
• Canonical SMILES: CCOC(=O)c1cnc(s1)c1ccc(cc1C)Br
• InChI: InChI=1S/C13H12BrNO2S/c1-3-17-13(16)11-7-15-12(18-11)10-5-4-9(14)6-8(10)2/h4-7H,3H2,1-2H3
• InChIKey: TYYCLIQPTDSENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-bromo-2-methylphenyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(4-bromo-2-methylphenyl)-1,3-thiazole-5-carboxylate
• 别名: 2-(4-BROMO-2-METHYL-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): 4.431703
• LogD (pH = 7.4): 4.4317074
• Log P: 4.4317074
• 摩尔折射率: 85.59 cm^3
• 极化性: 29.245344 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%