6-fluoroquinoline-8-carboxylic acid

• ChemBase ID: 274024
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: c1(c2c(cc(c1)F)cccn2)C(=O)O
• Canonical SMILES: Fc1cc2cccnc2c(c1)C(=O)O
• InChI: InChI=1S/C10H6FNO2/c11-7-4-6-2-1-3-12-9(6)8(5-7)10(13)14/h1-5H,(H,13,14)
• InChIKey: CXRXPNAPTFDRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoroquinoline-8-carboxylic acid
• IUPAC Traditional name: 6-fluoroquinoline-8-carboxylic acid
• Synonyms: 6-fluoroquinoline-8-carboxylic acid

Database IDs

• MDL Number: MFCD18838714
• PubChem SID: 164329934
• PubChem CID: 54593005

CALCULATED PROPERTIES

• Acid pKa: 1.0196722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8069734
• LogD (pH = 7.4): -1.5705899
• Log P: 1.1277078
• Molar Refractivity: 47.4519 cm^3
• Polarizability: 18.939775 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.264

Product Information

• Purity: 95%