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

• ChemBase编号: 807431
• 分子式: C11H8FNO2S
• 平均质量: 237.2501232
• 单一同位素质量: 237.02597772
• SMILES: s1c(nc(c1)c1cc(cc(c1)C)F)C(=O)O
• Canonical SMILES: Cc1cc(F)cc(c1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO2S/c1-6-2-7(4-8(12)3-6)9-5-16-10(13-9)11(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: FTWDHPAPHVICRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.9501998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8483796
• LogD (pH = 7.4): -0.12387635
• Log P: 3.3563654
• 摩尔折射率: 58.0216 cm^3
• 极化性: 22.873148 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%