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

• ChemBase编号: 260844
• 分子式: C6H9N3O
• 平均质量: 139.15516
• 单一同位素质量: 139.07456192
• SMILES: n1c(noc1CN)C1CC1
• Canonical SMILES: NCc1onc(n1)C1CC1
• InChI: InChI=1S/C6H9N3O/c7-3-5-8-6(9-10-5)4-1-2-4/h4H,1-3,7H2
• InChIKey: QIKHXVOOIAHGOB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 428507-31-7
• MDL号: MFCD11118882
• PubChem SID: 164316754
• PubChem CID: 20729516

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2987089
• LogD (pH = 7.4): 0.13673386
• Log P: 0.31934363
• 摩尔折射率: 36.4981 cm^3
• 极化性: 13.566991 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

理化性质

• 疏水性(logP): -0.841

产品相关信息

• 纯度: 95%