[4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride

• ChemBase编号: 235935
• 分子式: C16H19Cl2N3
• 平均质量: 324.24816
• 单一同位素质量: 323.09560298
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)c1[nH]c2c(n1)cc(c(c2)C)C.Cl.Cl
• InChI: InChI=1S/C16H17N3.2ClH/c1-10-7-14-15(8-11(10)2)19-16(18-14)13-5-3-12(9-17)4-6-13;;/h3-8H,9,17H2,1-2H3,(H,18,19);2*1H
• InChIKey: MWZZPOLYWUUBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride
• IUPAC传统名: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride
• 别名: [4-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)phenyl]methanamine dihydrochloride

登记号

• MDL号: MFCD22196476
• PubChem SID: 164291845
• PubChem CID: 71755603

理论计算性质

• Acid pKa: 11.980913
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.05550181
• LogD (pH = 7.4): 1.4402632
• Log P: 3.4368854
• 摩尔折射率: 88.6259 cm^3
• 极化性: 31.943604 Å^3
• 极化表面积: 54.7 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

• 疏水性(logP): 3.563

产品相关信息

• 纯度: 95%