3-(2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid

• ChemBase ID: 243402
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(=O)[nH]c2c(cc1CCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C12H11NO3/c14-11(15)6-5-9-7-8-3-1-2-4-10(8)13-12(9)16/h1-4,7H,5-6H2,(H,13,16)(H,14,15)
• InChIKey: MAJKZLDETGGBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-1H-quinolin-3-yl)propanoic acid
• Synonyms: 3-(2-oxo-1,2-dihydroquinolin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD09895305
• PubChem SID: 164299312
• PubChem CID: 18337072

CALCULATED PROPERTIES

• Acid pKa: 4.1739225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2181905
• LogD (pH = 7.4): -1.4894427
• Log P: 1.5615884
• Molar Refractivity: 60.5037 cm^3
• Polarizability: 22.203257 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%