6,8-difluoroquinolin-4-ol

• ChemBase ID: 99526
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: n1ccc(c2c1c(cc(c2)F)F)O
• Canonical SMILES: Fc1cc(F)c2c(c1)c(O)ccn2
• InChI: InChI=1S/C9H5F2NO/c10-5-3-6-8(13)1-2-12-9(6)7(11)4-5/h1-4H,(H,12,13)
• InChIKey: IFNWXFDCHWBABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoroquinolin-4-ol
• IUPAC Traditional name: 6,8-difluoroquinolin-4-ol
• Synonyms: 6,8-Difluoroquinolin-4-ol; 6,8-Difluoro-4-hydroxyquinoline

Database IDs

• CAS Number: 243448-16-0
• MDL Number: MFCD00278786
• PubChem SID: 162085789
• PubChem CID: 2736980

CALCULATED PROPERTIES

• Acid pKa: 11.214245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.112737
• LogD (pH = 7.4): 2.1126735
• Log P: 2.112739
• Molar Refractivity: 42.393 cm^3
• Polarizability: 16.90752 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon