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

• ChemBase编号: 807555
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-4-7(5-3-6)8-11-9(10(13)14)15-12-8/h2-5H,1H3,(H,13,14)
• InChIKey: OMSRWAXHRVPMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 2.5200303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27001876
• LogD (pH = 7.4): -0.9539202
• Log P: 2.6152742
• 摩尔折射率: 63.8598 cm^3
• 极化性: 19.869236 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

产品相关信息

• 纯度: 98%