2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase编号: 143781
• 分子式: C6H12ClN3O
• 平均质量: 177.63198
• 单一同位素质量: 177.0668897
• SMILES: CCc1nc(on1)CCN.Cl
• Canonical SMILES: NCCc1onc(n1)CC.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-2-5-8-6(3-4-7)10-9-5;/h2-4,7H2,1H3;1H
• InChIKey: BACFXSFINFCYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC传统名: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• 别名: 2-(3-Ethyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride

登记号

• MDL号: MFCD09864218
• PubChem SID: 162237998
• PubChem CID: 53398851

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6419878
• LogD (pH = 7.4): -1.3291705
• Log P: 0.44389677
• 摩尔折射率: 38.4252 cm^3
• 极化性: 14.204637 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H12ClN3O

详细说明

Sigma Aldrich - CBR00749

Other Notes
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