1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide

• ChemBase编号: 84382
• 分子式: C11H9BrCl2N2
• 平均质量: 320.01256
• 单一同位素质量: 317.93261566
• SMILES: n1c(cc(cc1Cl)C[n+]1ccccc1)Cl.[Br-]
• Canonical SMILES: Clc1cc(C[n+]2ccccc2)cc(n1)Cl.[Br-]
• InChI: InChI=1S/C11H9Cl2N2.BrH/c12-10-6-9(7-11(13)14-10)8-15-4-2-1-3-5-15;/h1-7H,8H2;1H/q+1;/p-1
• InChIKey: VWLCLNIUCLKTDI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide
• IUPAC传统名: 1-[(2,6-dichloropyridin-4-yl)methyl]pyridin-1-ium bromide
• 别名: 1-[(2,6-dichloro-4-pyridyl)methyl]pyridinium bromide

登记号

• MDL号: MFCD00207315
• PubChem SID: 162071498
• PubChem CID: 2782005

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.0325506
• LogD (pH = 7.4): -1.0325506
• Log P: -1.0325506
• 摩尔折射率: 64.2444 cm^3
• 极化性: 24.00259 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true