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

• ChemBase编号: 265525
• 分子式: C13H13NO2S
• 平均质量: 247.31282
• 单一同位素质量: 247.06669966
• SMILES: c1(sc(nc1C)c1c(cc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2S/c1-7-4-5-10(8(2)6-7)12-14-9(3)11(17-12)13(15)16/h4-6H,1-3H3,(H,15,16)
• InChIKey: WMVYCAYYYKFWEU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11104124
• PubChem SID: 164321435
• PubChem CID: 43090453

理论计算性质

• Acid pKa: 3.0787318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.209431
• LogD (pH = 7.4): 0.13978855
• Log P: 3.6050441
• 摩尔折射率: 78.0822 cm^3
• 极化性: 26.017107 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

理化性质

• 熔点: 218 - 220°C
• 疏水性(logP): 3.626

产品相关信息

• 纯度: 95%