5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase编号: 285527
• 分子式: C10H7FN2O3
• 平均质量: 222.1725832
• 单一同位素质量: 222.04407031
• SMILES: c1(nc(c2c(ccc(c2)C)F)on1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C(=O)O)F
• InChI: InChI=1S/C10H7FN2O3/c1-5-2-3-7(11)6(4-5)9-12-8(10(14)15)13-16-9/h2-4H,1H3,(H,14,15)
• InChIKey: WWEGHWHKMGDWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC传统名: 5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
• 别名: 5-(2-fluoro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid

登记号

• MDL号: MFCD18344062
• PubChem SID: 180671058
• PubChem CID: 63382757

理论计算性质

• Acid pKa: 3.5069559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7756355
• LogD (pH = 7.4): -0.6530287
• Log P: 2.762245
• 摩尔折射率: 63.9504 cm^3
• 极化性: 19.65602 Å^3
• 极化表面积: 76.22 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: 107 - 109°C
• 疏水性(logP): 2.622

产品相关信息

• 纯度: 95%