5-cyclopropyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 56233
• 分子式: C5H7N3O
• 平均质量: 125.12858
• 单一同位素质量: 125.05891186
• SMILES: n1nc(oc1N)C1CC1
• Canonical SMILES: Nc1nnc(o1)C1CC1
• InChI: InChI=1S/C5H7N3O/c6-5-8-7-4(9-5)3-1-2-3/h3H,1-2H2,(H2,6,8)
• InChIKey: BXHGGEZILMHEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-1,3,4-oxadiazol-2-amine
• 别名: 5-Cyclopropyl-1,3,4-oxadiazol-2-amine; 5-Cyclopropyl-1,3,4-oxadiazol-2-amine

登记号

• CAS号: 89179-60-2
• MDL号: MFCD09041179
• PubChem SID: 162060996
• PubChem CID: 16767787

理论计算性质

• Acid pKa: 12.863195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28713015
• LogD (pH = 7.4): -0.28713086
• Log P: -0.28712946
• 摩尔折射率: 32.9972 cm^3
• 极化性: 11.389102 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 - 172°C
• 分配系数: 0.913
• 疏水性(logP): -0.72

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C5H7N3O

详细说明

Sigma Aldrich - CBR00136

Other Notes
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Legal Information
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