6,7-difluoroquinolin-4-ol

• ChemBase ID: 285286
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: c12c(cc(c(c1)F)F)nccc2O
• Canonical SMILES: Fc1cc2c(O)ccnc2cc1F
• InChI: InChI=1S/C9H5F2NO/c10-6-3-5-8(4-7(6)11)12-2-1-9(5)13/h1-4H,(H,12,13)
• InChIKey: XMNIOWFLDGXFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoroquinolin-4-ol
• IUPAC Traditional name: 6,7-difluoroquinolin-4-ol
• Synonyms: 6,7-difluoroquinolin-4-ol

Database IDs

• MDL Number: MFCD06014025
• PubChem SID: 180670817
• PubChem CID: 1511905

CALCULATED PROPERTIES

• Acid pKa: 10.596931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1126919
• LogD (pH = 7.4): 2.1124673
• Log P: 2.112739
• Molar Refractivity: 42.393 cm^3
• Polarizability: 16.898853 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%