2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate

• ChemBase编号: 815322
• 分子式: C17H10F6N2O
• 平均质量: 372.2645192
• 单一同位素质量: 372.06973227
• SMILES: [n+]1(c(cccc1)Cc1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F)[O-]
• Canonical SMILES: [O-][n+]1ccccc1Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
• InChIKey: IWTFZQWLOJYLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
• 别名: 2-((2,8-bis(trifluoromethyl)quinolin-4-yl)methyl)pyridine 1-oxide

登记号

• CAS号: 83012-10-6

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.81204
• LogD (pH = 7.4): 3.8120658
• Log P: 3.812066
• 摩尔折射率: 82.273 cm^3
• 极化性: 30.176128 Å^3
• 极化表面积: 39.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%