4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid

• ChemBase ID: 123759
• Molecular Formular: C11H6F3NO4
• Molecular Mass: 273.1648496
• Monoisotopic Mass: 273.02489234
• SMILES: c1(c(c2c(nc1)c(OC(F)(F)F)ccc2)O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)cccc2OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO4/c12-11(13,14)19-7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
• InChIKey: PAQOAIXSLIRCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid
• Synonyms: 4-hydroxy-8-(trifluoromethoxy)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03407892
• PubChem SID: 162218112
• PubChem CID: 39732567

CALCULATED PROPERTIES

• Acid pKa: 3.4602287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5344594
• LogD (pH = 7.4): 0.1786563
• Log P: 3.5660295
• Molar Refractivity: 52.2867 cm^3
• Polarizability: 21.893566 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 4.532

Product Information

• Purity: 95%