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

• ChemBase编号: 143665
• 分子式: C6H10N2O2
• 平均质量: 142.1558
• 单一同位素质量: 142.07422757
• SMILES: CC(C)c1nc(no1)CO
• Canonical SMILES: OCc1noc(n1)C(C)C
• InChI: InChI=1S/C6H10N2O2/c1-4(2)6-7-5(3-9)8-10-6/h4,9H,3H2,1-2H3
• InChIKey: VGQFCAAVDHZPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methanol
• IUPAC传统名: (5-isopropyl-1,2,4-oxadiazol-3-yl)methanol
• 别名: (5-isopropyl-1,2,4-oxadiazol-3-yl)methanol; (5-Isopropyl-1,2,4-oxadiazol-3-yl)methanol

登记号

• CAS号: 915924-67-3
• MDL号: MFCD08059903
• PubChem SID: 162237882
• PubChem CID: 28063892

理论计算性质

• Acid pKa: 13.228346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8968221
• LogD (pH = 7.4): 0.8968215
• Log P: 0.89682215
• 摩尔折射率: 36.6428 cm^3
• 极化性: 13.425664 Å^3
• 极化表面积: 59.15 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

• Empirical Formula (Hill Notation): C6H10N2O2

详细说明

Sigma Aldrich - CBR00256

Other Notes
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