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

• ChemBase编号: 274601
• 分子式: C11H14ClN3O2
• 平均质量: 255.70076
• 单一同位素质量: 255.07745438
• SMILES: c1(nc(on1)C)C(c1c(OC)cccc1)N.Cl
• Canonical SMILES: COc1ccccc1C(c1noc(n1)C)N.Cl
• InChI: InChI=1S/C11H13N3O2.ClH/c1-7-13-11(14-16-7)10(12)8-5-3-4-6-9(8)15-2;/h3-6,10H,12H2,1-2H3;1H
• InChIKey: OYPBBNIZNDOVIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18838907
• PubChem SID: 164330511
• PubChem CID: 54593277

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18210196
• LogD (pH = 7.4): 1.2452613
• Log P: 1.308615
• 摩尔折射率: 59.92 cm^3
• 极化性: 22.687208 Å^3
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 206 - 208°C
• 疏水性(logP): -0.018

产品相关信息

• 纯度: 95%