7-fluoro-2-(furan-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 262782
• Molecular Formular: C14H8FNO3
• Molecular Mass: 257.2166232
• Monoisotopic Mass: 257.04882134
• SMILES: n1c2c(c(cc1c1occc1)C(=O)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)O)c1ccco1
• InChI: InChI=1S/C14H8FNO3/c15-8-3-4-9-10(14(17)18)7-12(16-11(9)6-8)13-2-1-5-19-13/h1-7H,(H,17,18)
• InChIKey: AOTCVLUGUXWNLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-(furan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 7-fluoro-2-(furan-2-yl)quinoline-4-carboxylic acid
• Synonyms: 7-fluoro-2-(furan-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD08443405
• PubChem SID: 164318692
• PubChem CID: 16770123

CALCULATED PROPERTIES

• Acid pKa: 3.5542054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.084961
• LogD (pH = 7.4): -0.33398372
• Log P: 3.0245078
• Molar Refractivity: 64.607 cm^3
• Polarizability: 26.747723 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 3.842

Product Information

• Purity: 95%