ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate

• ChemBase ID: 797126
• Molecular Formular: C13H9BrF3NO4
• Molecular Mass: 380.1140696
• Monoisotopic Mass: 378.96670443
• SMILES: c1c(c2c(cc1OC(F)(F)F)c(c(cn2)C(=O)OCC)O)Br
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2Br)OC(F)(F)F
• InChI: InChI=1S/C13H9BrF3NO4/c1-2-21-12(20)8-5-18-10-7(11(8)19)3-6(4-9(10)14)22-13(15,16)17/h3-5H,2H2,1H3,(H,18,19)
• InChIKey: IWOPISBIYRRABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromo-4-hydroxy-6-(trifluoromethoxy)quinoline-3-carboxylate
• Synonyms: Ethyl 8-broMo-4-hydroxy-6-(trifluoroMethoxy)quinoline-3-carboxylate

Database IDs

• CAS Number: 1072944-81-0

CALCULATED PROPERTIES

• Acid pKa: 10.339484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.037472
• LogD (pH = 7.4): 5.0369964
• Log P: 5.037484
• Molar Refractivity: 69.4272 cm^3
• Polarizability: 28.794405 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%