2-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase编号: 43177
• 分子式: C13H10F3NO2S
• 平均质量: 301.2842096
• 单一同位素质量: 301.03843423
• SMILES: c1(ccc(cc1)C(F)(F)F)c1sc(c(n1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1nc(sc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-7-10(6-11(18)19)17-12(20-7)8-2-4-9(5-3-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
• InChIKey: YSOSZOWTNVUUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC传统名: {5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• 别名: {5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid; 2-{5-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

登记号

• MDL号: MFCD08443971
• PubChem SID: 162047940
• PubChem CID: 18526083

理论计算性质

• Acid pKa: 4.4221754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0658956
• LogD (pH = 7.4): 1.3122672
• Log P: 4.0263257
• 摩尔折射率: 78.3336 cm^3
• 极化性: 25.551512 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 154 - 156 °C; 154-156°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%