2-(2-oxo-1,2-dihydroquinolin-4-yl)acetic acid

• ChemBase ID: 114774
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(cc(=O)[nH]c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c13-10-5-7(6-11(14)15)8-3-1-2-4-9(8)12-10/h1-5H,6H2,(H,12,13)(H,14,15)
• InChIKey: UXVHMJOEWPQFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,2-dihydroquinolin-4-yl)acetic acid
• IUPAC Traditional name: (2-oxo-1H-quinolin-4-yl)acetic acid
• Synonyms: (2-Oxo-1,2-dihydro-quinolin-4-yl)-acetic acid

Database IDs

• CAS Number: 21298-80-6
• MDL Number: MFCD06253872
• PubChem SID: 162099662
• PubChem CID: 4737735

CALCULATED PROPERTIES

• Acid pKa: 4.000055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.488566
• LogD (pH = 7.4): -2.1381752
• Log P: 1.0208639
• Molar Refractivity: 55.8276 cm^3
• Polarizability: 20.368282 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.639

Product Information

• Purity: 95+%