4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylic acid

• ChemBase编号: 807418
• 分子式: C12H11NO2S
• 平均质量: 233.28624
• 单一同位素质量: 233.0510496
• SMILES: s1c(nc(c1)c1cc(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11NO2S/c1-7-3-4-9(5-8(7)2)10-6-16-11(13-10)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: NITKFQIBDJIWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylic acid
• IUPAC传统名: 4-(3,4-dimethylphenyl)-1,3-thiazole-2-carboxylic acid
• 别名: 4-(3,4-DIMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 2.9503748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2192506
• LogD (pH = 7.4): 0.2468611
• Log P: 3.7270849
• 摩尔折射率: 62.8464 cm^3
• 极化性: 24.92761 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

分子性质

产品相关信息

• 纯度: 98%