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

• ChemBase编号: 247044
• 分子式: C6H12ClN3O
• 平均质量: 177.63198
• 单一同位素质量: 177.0668897
• SMILES: n1c(onc1C)C(NC)C.Cl
• Canonical SMILES: CNC(c1onc(n1)C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4(7-3)6-8-5(2)9-10-6;/h4,7H,1-3H3;1H
• InChIKey: RDZBRMPGQKRYMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164302954
• PubChem CID: 71758134

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1449608
• LogD (pH = 7.4): 0.3215269
• Log P: 0.52054316
• 摩尔折射率: 38.3674 cm^3
• 极化性: 14.27835 Å^3
• 极化表面积: 50.95 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

• 熔点: 127 - 129°C
• 疏水性(logP): -0.56

产品相关信息

• 纯度: 95%