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

• ChemBase编号: 143862
• 分子式: C6H10ClN3O
• 平均质量: 175.6161
• 单一同位素质量: 175.05123964
• SMILES: C1CC1c1nc(on1)CN.Cl
• Canonical SMILES: NCc1onc(n1)C1CC1.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c7-3-5-8-6(9-10-5)4-1-2-4;/h4H,1-3,7H2;1H
• InChIKey: IWKFXIXPDYIQFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13196225
• PubChem SID: 162238079
• PubChem CID: 45792470

理论计算性质

• 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
• 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

分子性质

理化性质

• 疏水性(logP): -0.841

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C6H10ClN3O

详细说明

Sigma Aldrich - CBR00843

Other Notes
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