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

• ChemBase编号: 246266
• 分子式: C10H11Cl2N3O
• 平均质量: 260.11984
• 单一同位素质量: 259.02791735
• SMILES: c1(nc(on1)C)C(c1ccc(cc1)Cl)N.Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1noc(n1)C)N.Cl
• InChI: InChI=1S/C10H10ClN3O.ClH/c1-6-13-10(14-15-6)9(12)7-2-4-8(11)5-3-7;/h2-5,9H,12H2,1H3;1H
• InChIKey: QGCBLTQPAZVVTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD23144267
• PubChem SID: 164302176
• PubChem CID: 71757932

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53349257
• LogD (pH = 7.4): 1.9141742
• Log P: 2.0688872
• 摩尔折射率: 58.2616 cm^3
• 极化性: 22.052692 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: 189 - 191°C
• 疏水性(logP): 0.776

产品相关信息

• 纯度: 95%