3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid

• ChemBase ID: 92855
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(CCC(=O)O)c(=O)n(c2c1cccc2)C
• Canonical SMILES: OC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C12H12N2O3/c1-14-10-5-3-2-4-8(10)13-9(12(14)17)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: JIXBAXULUJSRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methyl-3-oxoquinoxalin-2-yl)propanoic acid
• Synonyms: 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid; 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid

Database IDs

• MDL Number: MFCD00665740
• PubChem SID: 162079553
• PubChem CID: 252888

CALCULATED PROPERTIES

• Acid pKa: 3.915541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67449415
• LogD (pH = 7.4): -2.28849
• Log P: 0.9178841
• Molar Refractivity: 62.9638 cm^3
• Polarizability: 23.105038 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Classification: Derivatives & analogs of Natural Compounds