3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid

• ChemBase编号: 33078
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: n1c(noc1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-11(13-16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
• InChIKey: UBSBRLFVQKHLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoic acid
• 别名: 3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoic acid; 3-(3-Phenyl-1,2,4-oxadiazol-5-yl)propanoic acid

登记号

• CAS号: 24088-59-3
• MDL号: MFCD05130956
• PubChem SID: 160996385
• PubChem CID: 665968

理论计算性质

• Acid pKa: 4.4091887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0314137
• LogD (pH = 7.4): -0.7392284
• Log P: 2.154733
• 摩尔折射率: 67.4192 cm^3
• 极化性: 21.780626 Å^3
• 极化表面积: 76.22 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: 139 - 140°C
• 疏水性(logP): 1.123

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C11H10N2O3

详细说明

Sigma Aldrich - CBR00353

Other Notes
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