2-(4,6-dimethyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 12946
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc2c(cc1C)c(cc(=O)n2CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1c(=O)cc(c2c1ccc(c2)C)C
• InChI: InChI=1S/C13H13NO3/c1-8-3-4-11-10(5-8)9(2)6-12(15)14(11)7-13(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: QBRVOOBQOYKADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (4,6-dimethyl-2-oxoquinolin-1-yl)acetic acid
• Synonyms: (4,6-Dimethyl-2-oxo-2H-quinolin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD02926077
• PubChem SID: 160976253
• PubChem CID: 763214

CALCULATED PROPERTIES

• Acid pKa: 4.0338902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27503303
• LogD (pH = 7.4): -1.3873032
• Log P: 1.7520077
• Molar Refractivity: 63.8029 cm^3
• Polarizability: 23.961267 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