1-N,1-N,4-trimethylbenzene-1,3-diamine hydrate dihydrochloride

• ChemBase编号: 310283
• 分子式: C9H18Cl2N2O
• 平均质量: 241.15802
• 单一同位素质量: 240.07961857
• SMILES: c1c(N(C)C)ccc(c1N)C.Cl.Cl.O
• Canonical SMILES: CN(c1ccc(c(c1)N)C)C.O.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH.H2O/c1-7-4-5-8(11(2)3)6-9(7)10;;;/h4-6H,10H2,1-3H3;2*1H;1H2
• InChIKey: FSLXRRUXLRJVEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N,1-N,4-trimethylbenzene-1,3-diamine hydrate dihydrochloride
• IUPAC传统名: 1-N,1-N,4-trimethylbenzene-1,3-diamine hydrate dihydrochloride
• 别名: N~1~,N~1~,4-trimethyl-1,3-benzenediamine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3332111
• LogD (pH = 7.4): 1.7565292
• Log P: 1.7657851
• 摩尔折射率: 50.2282 cm^3
• 极化性: 18.070852 Å^3
• 极化表面积: 29.26 Å^2