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

• ChemBase编号: 38185
• 分子式: C5H10ClN3O
• 平均质量: 163.6054
• 单一同位素质量: 163.05123964
• SMILES: n1c(noc1CN)CC.Cl
• Canonical SMILES: CCc1noc(n1)CN.Cl
• InChI: InChI=1S/C5H9N3O.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3,6H2,1H3;1H
• InChIKey: LIXATVVMJBJFRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• IUPAC传统名: (3-ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• 别名: [(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride; 1-(3-Ethyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

登记号

• MDL号: MFCD09864216
• PubChem SID: 161001492
• PubChem CID: 46737082

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3664415
• LogD (pH = 7.4): 0.06996321
• Log P: 0.2531164
• 摩尔折射率: 33.7258 cm^3
• 极化性: 12.45107 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C5H10ClN3O

详细说明

Sigma Aldrich - CBR00747

Other Notes
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