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

• ChemBase编号: 246675
• 分子式: C11H7F2NO2S
• 平均质量: 255.2405864
• 单一同位素质量: 255.01655591
• SMILES: c1(sc(nc1C)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H7F2NO2S/c1-5-9(11(15)16)17-10(14-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16)
• InChIKey: VJGGFJCKKIOYDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12110828
• PubChem SID: 164302585
• PubChem CID: 43658691

理论计算性质

• Acid pKa: 3.0765412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46670672
• LogD (pH = 7.4): -0.6018419
• Log P: 2.8636053
• 摩尔折射率: 68.4326 cm^3
• 极化性: 22.0212 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: 209 - 211°C
• 疏水性(logP): 3.148

产品相关信息

• 纯度: 95%