[4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol

• ChemBase编号: 120371
• 分子式: C4H6N2O3
• 平均质量: 130.10204
• 单一同位素质量: 130.03784206
• SMILES: c1(c(non1)CO)CO
• Canonical SMILES: OCc1nonc1CO
• InChI: InChI=1S/C4H6N2O3/c7-1-3-4(2-8)6-9-5-3/h7-8H,1-2H2
• InChIKey: VXYQBAFVQYQKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol
• IUPAC传统名: [4-(hydroxymethyl)-1,2,5-oxadiazol-3-yl]methanol
• 别名: (1,2,5-oxadiazole-3,4-diyl)dimethanol

登记号

• PubChem SID: 162214724
• PubChem CID: 1878816

理论计算性质

• Acid pKa: 12.906915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8096647
• LogD (pH = 7.4): -1.809666
• Log P: -1.8096646
• 摩尔折射率: 29.016 cm^3
• 极化性: 10.5968 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true