ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate

• ChemBase编号: 796000
• 分子式: C12H11NO3S
• 平均质量: 249.28564
• 单一同位素质量: 249.04596422
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)O
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)O
• InChI: InChI=1S/C12H11NO3S/c1-2-16-12(15)10-7-17-11(13-10)8-3-5-9(14)6-4-8/h3-7,14H,2H2,1H3
• InChIKey: ZKQDDUPBNHWQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(4-hydroxyphenyl)thiazole-4-carboxylate; 2-(4-Hydroxy-phenyl)-thiazole-4-carboxylic acid ethyl ester

登记号

• CAS号: 113334-60-4; 11334-60-4

理论计算性质

• Acid pKa: 9.234769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8992984
• LogD (pH = 7.4): 2.893113
• Log P: 2.8993788
• 摩尔折射率: 74.7508 cm^3
• 极化性: 25.284744 Å^3
• 极化表面积: 59.42 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: 96%; 98%