2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 807486
• 分子式: C11H8FNO2S
• 平均质量: 237.2501232
• 单一同位素质量: 237.02597772
• SMILES: s1c(nc(c1)C(=O)O)c1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c1-6-2-7(4-8(12)3-6)10-13-9(5-16-10)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: WYIJYRXQXFLHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-(3-fluoro-5-methylphenyl)-1,3-thiazole-4-carboxylic acid
• 别名: 2-(3-FLUORO-5-METHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.1765723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0547717
• LogD (pH = 7.4): -0.093522556
• Log P: 3.3563654
• 摩尔折射率: 68.5098 cm^3
• 极化性: 22.23117 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%