{7-methylimidazo[1,2-a]pyridin-2-yl}methanamine hydrate dihydrochloride

• ChemBase编号: 310341
• 分子式: C9H15Cl2N3O
• 平均质量: 252.1409
• 单一同位素质量: 251.05921748
• SMILES: c12n(cc(n1)CN)ccc(c2)C.Cl.Cl.O
• Canonical SMILES: NCc1cn2c(n1)cc(cc2)C.O.Cl.Cl
• InChI: InChI=1S/C9H11N3.2ClH.H2O/c1-7-2-3-12-6-8(5-10)11-9(12)4-7;;;/h2-4,6H,5,10H2,1H3;2*1H;1H2
• InChIKey: RKCCJQDWPVCWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-methylimidazo[1,2-a]pyridin-2-yl}methanamine hydrate dihydrochloride
• IUPAC传统名: {7-methylimidazo[1,2-a]pyridin-2-yl}methanamine hydrate dihydrochloride
• 别名: [(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]amine dihydrochloride hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.294535
• LogD (pH = 7.4): -0.73388773
• Log P: 0.48021114
• 摩尔折射率: 48.9288 cm^3
• 极化性: 18.417953 Å^3
• 极化表面积: 43.32 Å^2