2-methyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride

• ChemBase编号: 273184
• 分子式: C7H14ClN3O
• 平均质量: 191.65856
• 单一同位素质量: 191.08253976
• SMILES: c1(nc(no1)C)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(c1onc(n1)C)N)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-4(2)6(8)7-9-5(3)10-11-7;/h4,6H,8H2,1-3H3;1H
• InChIKey: RPEADHUJCAGMBO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18483282
• PubChem SID: 164329094
• PubChem CID: 54592772

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9924749
• LogD (pH = 7.4): 0.63909763
• Log P: 1.002752
• 摩尔折射率: 42.5884 cm^3
• 极化性: 16.109344 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

理化性质

• 熔点: 114 - 116°C
• 疏水性(logP): -0.048

产品相关信息

• 纯度: 95%