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

• ChemBase ID: 57031
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccco1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C14H8ClNO3/c15-10-4-1-3-8-9(14(17)18)7-11(16-13(8)10)12-5-2-6-19-12/h1-7H,(H,17,18)
• InChIKey: CCGVQHQIJOPNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)quinoline-4-carboxylic acid
• Synonyms: 8-Chloro-2-(2-furyl)quinoline-4-carboxylic acid

Database IDs

• CAS Number: 52413-55-5
• MDL Number: MFCD03421966
• PubChem SID: 162061794
• PubChem CID: 3853520

CALCULATED PROPERTIES

• Acid pKa: 3.5553558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5474491
• LogD (pH = 7.4): 0.12774605
• Log P: 3.4858503
• Molar Refractivity: 69.1954 cm^3
• Polarizability: 28.984564 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