2-(4,8-dimethyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 16562
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12n(c(=O)cc(c1cccc2C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)cc(c2c1c(C)ccc2)C
• InChI: InChI=1S/C13H13NO3/c1-8-4-3-5-10-9(2)6-11(15)14(13(8)10)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: YYXUCGMHRWHUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,8-dimethyl-2-oxo-1,2-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (4,8-dimethyl-2-oxoquinolin-1-yl)acetic acid
• Synonyms: (4,8-Dimethyl-2-oxo-2H-quinolin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD02926168
• PubChem SID: 160979869
• PubChem CID: 3143523

CALCULATED PROPERTIES

• Acid pKa: 4.0450907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28576142
• LogD (pH = 7.4): -1.3806335
• Log P: 1.7520077
• Molar Refractivity: 63.8029 cm^3
• Polarizability: 23.962233 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