methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine hydrochloride

• ChemBase编号: 143848
• 分子式: C6H12ClN3O
• 平均质量: 177.63198
• 单一同位素质量: 177.0668897
• SMILES: Cc1nc(no1)CCNC.Cl
• Canonical SMILES: CNCCc1noc(n1)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-5-8-6(9-10-5)3-4-7-2;/h7H,3-4H2,1-2H3;1H
• InChIKey: JRCWUXSPRIYFJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09864379
• PubChem SID: 162238065
• PubChem CID: 53398881

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0706673
• LogD (pH = 7.4): -1.8011796
• Log P: 0.18682773
• 摩尔折射率: 38.5729 cm^3
• 极化性: 14.204899 Å^3
• 极化表面积: 50.95 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 - CBR00861

Other Notes
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