2-(aminomethyl)-5-hydroxy-1-methyl-1,4-dihydropyridin-4-one dihydrobromide

• ChemBase编号: 235264
• 分子式: C7H12Br2N2O2
• 平均质量: 315.99038
• 单一同位素质量: 313.92655163
• SMILES: n1(cc(c(=O)cc1CN)O)C.Br.Br
• Canonical SMILES: NCc1cc(=O)c(cn1C)O.Br.Br
• InChI: InChI=1S/C7H10N2O2.2BrH/c1-9-4-7(11)6(10)2-5(9)3-8;;/h2,4,11H,3,8H2,1H3;2*1H
• InChIKey: XRHUILXZTRBVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(aminomethyl)-5-hydroxy-1-methyl-1,4-dihydropyridin-4-one dihydrobromide
• IUPAC传统名: 2-(aminomethyl)-5-hydroxy-1-methylpyridin-4-one dihydrobromide
• 别名: 2-(aminomethyl)-5-hydroxy-1-methyl-1,4-dihydropyridin-4-one dihydrobromide

登记号

• MDL号: MFCD22056391
• PubChem SID: 164291174
• PubChem CID: 71755466

理论计算性质

• 极化性: 15.785567 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.883674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.373387
• LogD (pH = 7.4): -1.9125209
• Log P: -0.5417438
• 摩尔折射率: 43.8988 cm^3

分子性质

理化性质

• 熔点: 249 - 251°C
• 疏水性(logP): -2.4

产品相关信息

• 纯度: 95%