methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate

• ChemBase编号: 291486
• 分子式: C12H7BrF3NO3
• 平均质量: 350.0880896
• 单一同位素质量: 348.95613975
• SMILES: O=C(c1nc2c(Br)ccc(C(F)(F)F)c2c(O)c1)OC
• Canonical SMILES: COC(=O)c1cc(O)c2c(n1)c(Br)ccc2C(F)(F)F
• InChI: InChI=1S/C12H7BrF3NO3/c1-20-11(19)7-4-8(18)9-5(12(14,15)16)2-3-6(13)10(9)17-7/h2-4H,1H3,(H,17,18)
• InChIKey: OPEUYXHXFXICBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC传统名: methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate
• 别名: Methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate

登记号

• CAS号: 1072944-77-4
• MDL号: MFCD11504926
• PubChem SID: 180677017
• PubChem CID: 46739173

理论计算性质

• Acid pKa: 9.2598505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6631885
• LogD (pH = 7.4): 3.6574357
• Log P: 3.6632636
• 摩尔折射率: 67.21 cm^3
• 极化性: 26.220648 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%