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

• ChemBase编号: 43175
• 分子式: C13H10F3NO2S
• 平均质量: 301.2842096
• 单一同位素质量: 301.03843423
• SMILES: c1cc(cc(c1)c1sc(c(n1)CC(=O)O)C)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1nc(sc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-7-10(6-11(18)19)17-12(20-7)8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
• InChIKey: HSUPZZFFKVGVFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08443969
• PubChem SID: 162047938
• PubChem CID: 18526082

理论计算性质

• Acid pKa: 4.5842257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2268147
• LogD (pH = 7.4): 1.45373
• Log P: 4.204117
• 摩尔折射率: 78.3336 cm^3
• 极化性: 25.552504 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: 119 - 121 °C; 119-121°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%