2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 122996
• 分子式: C11H7Cl2NO2S
• 平均质量: 288.14978
• 单一同位素质量: 286.95745483
• SMILES: c1(sc(c(n1)C)C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H7Cl2NO2S/c1-5-9(11(15)16)17-10(14-5)7-3-2-6(12)4-8(7)13/h2-4H,1H3,(H,15,16)
• InChIKey: ZEQMLJVLQKBPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2,4-dichlorophenyl)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162217349
• PubChem CID: 4980410

理论计算性质

• Acid pKa: 3.0692856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3841546
• LogD (pH = 7.4): 0.32006893
• Log P: 3.7862906
• 摩尔折射率: 77.6094 cm^3
• 极化性: 26.363533 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true