(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine

• ChemBase编号: 143941
• 分子式: C6H9N3O
• 平均质量: 139.15516
• 单一同位素质量: 139.07456192
• SMILES: C1CC1c1nc(no1)CN
• Canonical SMILES: NCc1noc(n1)C1CC1
• InChI: InChI=1S/C6H9N3O/c7-3-5-8-6(10-9-5)4-1-2-4/h4H,1-3,7H2
• InChIKey: OHHMKIRNPAHPPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine
• IUPAC传统名: (5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine
• 别名: 1-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine; 1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methanamine

登记号

• CAS号: 1082420-52-7
• MDL号: MFCD09971289
• PubChem SID: 162238158
• PubChem CID: 28064907

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6326069
• LogD (pH = 7.4): -0.018630797
• Log P: 0.31934363
• 摩尔折射率: 36.4981 cm^3
• 极化性: 13.567338 Å^3
• 极化表面积: 64.94 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): C6H9N3O

详细说明

Sigma Aldrich - CBR00059

Other Notes
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