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

• ChemBase ID: 12945
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1ccc2c(c1)c(cc(=O)n2CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: VKKWCKNFSMMXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2-oxoquinolin-1-yl)acetic acid
• Synonyms: (4-methyl-2-oxo-1(2H)-quinolinyl)acetic acid; (4-Methyl-2-oxo-2H-quinolin-1-yl)-acetic acid; 2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetic acid

Database IDs

• CAS Number: 103368-21-4
• MDL Number: MFCD03724008
• PubChem SID: 160976252
• PubChem CID: 268297

CALCULATED PROPERTIES

• Acid pKa: 3.9216568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3462445
• LogD (pH = 7.4): -1.9636831
• Log P: 1.2385863
• Molar Refractivity: 58.7617 cm^3
• Polarizability: 22.201479 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds