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

• ChemBase ID: 11032
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1ccc2c(c1)c(cc(n2)c1ccco1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C14H9NO3/c16-14(17)10-8-12(13-6-3-7-18-13)15-11-5-2-1-4-9(10)11/h1-8H,(H,16,17)
• InChIKey: WWEKTFINADFAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)quinoline-4-carboxylic acid
• Synonyms: 2-Furan-2-yl-quinoline-4-carboxylic acid; 2-(2-Furyl)-4-quinolinecarboxylic acid; 2-(furan-2-yl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 20146-25-2
• MDL Number: MFCD00092384
• PubChem SID: 160974339
• PubChem CID: 697640

CALCULATED PROPERTIES

• Acid pKa: 3.5548458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9427766
• LogD (pH = 7.4): -0.47651044
• Log P: 2.8818057
• Molar Refractivity: 64.3906 cm^3
• Polarizability: 27.116686 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 2.106
• Hydrophobicity(logP): 3.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%