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

• ChemBase ID: 291486
• Molecular Formular: C12H7BrF3NO3
• Molecular Mass: 350.0880896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate
• IUPAC Traditional name: methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate
• Synonyms: Methyl 8-bromo-4-hydroxy-5-(trifluoromethyl)quinoline-2-carboxylate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 9.2598505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6631885
• LogD (pH = 7.4): 3.6574357
• Log P: 3.6632636
• Molar Refractivity: 67.21 cm^3
• Polarizability: 26.220648 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%