4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide

• ChemBase编号: 83464
• 分子式: C10H11BrN2O2
• 平均质量: 271.11054
• 单一同位素质量: 270.0003896
• SMILES: [n+]1(ccc(cc1)C#N)CC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)C[n+]1ccc(cc1)C#N.[Br-]
• InChI: InChI=1S/C10H11N2O2.BrH/c1-2-14-10(13)8-12-5-3-9(7-11)4-6-12;/h3-6H,2,8H2,1H3;1H/q+1;/p-1
• InChIKey: BPLZSPLYGICJPA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• IUPAC传统名: 4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• 别名: ethyl 2-(4-cyanopyridinium-1-yl)acetate bromide

登记号

• MDL号: MFCD00662937
• PubChem SID: 162070582
• PubChem CID: 2780342

理论计算性质

• Acid pKa: 17.300224
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.3510134
• LogD (pH = 7.4): -3.3510134
• Log P: -3.3510134
• 摩尔折射率: 51.3804 cm^3
• 极化性: 19.64143 Å^3
• 极化表面积: 53.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true