ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate

• ChemBase编号: 235834
• 分子式: C5H6N2O4
• 平均质量: 158.11214
• 单一同位素质量: 158.03275668
• SMILES: c1(nc(on1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)O
• InChI: InChI=1S/C5H6N2O4/c1-2-10-4(8)3-6-5(9)11-7-3/h2H2,1H3,(H,6,7,9)
• InChIKey: WAXXIDGUJFFVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate
• 别名: ethyl 5-hydroxy-1,2,4-oxadiazole-3-carboxylate

登记号

• MDL号: MFCD18872673
• PubChem SID: 164291744
• PubChem CID: 13597544

理论计算性质

• Acid pKa: 3.0134368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30263034
• LogD (pH = 7.4): -0.32435927
• Log P: 0.9056427
• 摩尔折射率: 34.5631 cm^3
• 极化性: 12.640152 Å^3
• 极化表面积: 85.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.205

产品相关信息

• 纯度: 95%