5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 42077
• 分子式: C13H9F3N2O4
• 平均质量: 314.2167696
• 单一同位素质量: 314.05144144
• SMILES: c1(c(noc1C)C(=O)O)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(c1c(C)onc1C(=O)O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O4/c1-6-9(10(12(20)21)18-22-6)11(19)17-8-4-2-3-7(5-8)13(14,15)16/h2-5H,1H3,(H,17,19)(H,20,21)
• InChIKey: HEYOBNARZABBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[3-(trifluoromethyl)phenyl]carbamoyl}-1,2-oxazole-3-carboxylic acid
• 别名: 5-Methyl-4-{[3-(trifluoromethyl)anilino]carbonyl}-3-isoxazolecarboxylic acid; 3-Carboxy-5-methylisoxazole-4-carbox(3-trifluoromethyl)anilide

登记号

• MDL号: MFCD00793091
• PubChem SID: 162046840
• PubChem CID: 2775564

理论计算性质

• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8070834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85514706
• LogD (pH = 7.4): -0.71003693
• Log P: 2.550519
• 摩尔折射率: 71.0411 cm^3
• 极化性: 24.543793 Å^3

分子性质

理化性质

• 熔点: 178 °C; 178°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%