2-(furan-2-yl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 57034
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccco1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)c1ccco1
• InChI: InChI=1S/C15H11NO3/c1-9-4-2-5-10-11(15(17)18)8-12(16-14(9)10)13-6-3-7-19-13/h2-8H,1H3,(H,17,18)
• InChIKey: AQKBIVUDNKUHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(furan-2-yl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2-Furyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420018
• PubChem SID: 162061797
• PubChem CID: 4573665

CALCULATED PROPERTIES

• Acid pKa: 3.5713108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4720682
• LogD (pH = 7.4): 0.04234309
• Log P: 3.3952272
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 28.882145 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false