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

• ChemBase编号: 124603
• 分子式: C11H8FNO2S
• 平均质量: 237.2501232
• 单一同位素质量: 237.02597772
• SMILES: c1(sc(nc1C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C11H8FNO2S/c1-6-9(11(14)15)16-10(13-6)7-3-2-4-8(12)5-7/h2-5H,1H3,(H,14,15)
• InChIKey: HBTVWEQIDYVHMD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218956
• PubChem CID: 39058276

理论计算性质

• Acid pKa: 3.075544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3233625
• LogD (pH = 7.4): -0.74463934
• Log P: 2.7209034
• 摩尔折射率: 68.2162 cm^3
• 极化性: 22.228962 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