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

• ChemBase ID: 257268
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(=O)c(cc2c([nH]1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C11H9NO3/c13-10(14)6-8-5-7-3-1-2-4-9(7)12-11(8)15/h1-5H,6H2,(H,12,15)(H,13,14)
• InChIKey: BWBWECCBFYVYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505385
• PubChem SID: 164313178
• PubChem CID: 12867113

CALCULATED PROPERTIES

• Acid pKa: 4.0115733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38135538
• LogD (pH = 7.4): -2.0353756
• Log P: 1.1170198
• Molar Refractivity: 55.9027 cm^3
• Polarizability: 20.369314 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%