4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid

• ChemBase ID: 31718
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H8N2O3/c1-12-7-5-3-2-4-6(7)11-8(9(12)13)10(14)15/h2-5H,1H3,(H,14,15)
• InChIKey: METOOALWGDACGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-3-oxoquinoxaline-2-carboxylic acid
• Synonyms: 4-Methyl-3-oxo-3,4-dihydro-quinoxaline-2-carboxylic acid; 4-methyl-3-oxo-3,4-dihydro-2-quinoxalinecarboxylic acid

Database IDs

• CAS Number: 18559-42-7
• MDL Number: MFCD09039438
• PubChem SID: 160995025
• PubChem CID: 12900416

CALCULATED PROPERTIES

• Acid pKa: 2.782765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6032256
• LogD (pH = 7.4): -2.4427562
• Log P: 1.0526155
• Molar Refractivity: 53.8654 cm^3
• Polarizability: 19.447437 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false