3-(1H-imidazol-5-yl)aniline hydrate dihydrochloride

• ChemBase编号: 310205
• 分子式: C9H13Cl2N3O
• 平均质量: 250.12502
• 单一同位素质量: 249.04356741
• SMILES: c1([nH]cnc1)c1cc(N)ccc1.Cl.Cl.O
• Canonical SMILES: Nc1cccc(c1)c1cnc[nH]1.O.Cl.Cl
• InChI: InChI=1S/C9H9N3.2ClH.H2O/c10-8-3-1-2-7(4-8)9-5-11-6-12-9;;;/h1-6H,10H2,(H,11,12);2*1H;1H2
• InChIKey: UDPCXJMPHLPMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-5-yl)aniline hydrate dihydrochloride
• IUPAC传统名: 3-(3H-imidazol-4-yl)aniline hydrate dihydrochloride
• 别名: [3-(1H-imidazol-5-yl)phenyl]amine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.075537145
• LogD (pH = 7.4): 0.54595566
• Log P: 0.59307635
• 摩尔折射率: 48.7269 cm^3
• 极化性: 19.268154 Å^3
• 极化表面积: 54.7 Å^2