8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 248046
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: c12c(nc(cc1C(=O)O)O)c(cc(c2)C)F
• Canonical SMILES: Cc1cc(F)c2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C11H8FNO3/c1-5-2-6-7(11(15)16)4-9(14)13-10(6)8(12)3-5/h2-4H,1H3,(H,13,14)(H,15,16)
• InChIKey: FCKDWQYMDFBQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid
• Synonyms: 8-fluoro-2-hydroxy-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD16167598
• PubChem SID: 164303956
• PubChem CID: 62041145

CALCULATED PROPERTIES

• Acid pKa: 3.5606449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8021971
• LogD (pH = 7.4): -0.6208942
• Log P: 2.735499
• Molar Refractivity: 54.7875 cm^3
• Polarizability: 21.348839 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337 - 339°C
• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%