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

• ChemBase ID: 57035
• Molecular Formular: C15H10ClNO3
• Molecular Mass: 287.6978
• Monoisotopic Mass: 287.03492087
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccco1)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccco1
• InChI: InChI=1S/C15H10ClNO3/c1-8-11(16)5-4-9-10(15(18)19)7-12(17-14(8)9)13-3-2-6-20-13/h2-7H,1H3,(H,18,19)
• InChIKey: LBDDNHWXGNSKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(2-furyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 588696-22-4
• MDL Number: MFCD03421968
• PubChem SID: 162061798
• PubChem CID: 3861213

CALCULATED PROPERTIES

• Acid pKa: 3.571962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0768569
• LogD (pH = 7.4): 0.6466452
• Log P: 3.9992719
• Molar Refractivity: 74.2366 cm^3
• Polarizability: 30.727081 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