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

• ChemBase ID: 66900
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: n1c(c(=O)[nH]c2ccccc12)C(=O)O
• Canonical SMILES: OC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)
• InChIKey: NMOWGWOAPRKWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid
• IUPAC Traditional name: 3-oxo-4H-quinoxaline-2-carboxylic acid
• Synonyms: 3-Oxo-3,4-dihydroquinoxaline-2-carboxylic acid; 3,4-Dihydro-3-oxo-2-quinoxalinecarboxylic acid

Database IDs

• CAS Number: 1204-75-7
• MDL Number: MFCD01457358
• PubChem SID: 162032636
• PubChem CID: 71001

CALCULATED PROPERTIES

• Acid pKa: 2.655636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5749279
• LogD (pH = 7.4): -2.3152564
• Log P: 1.1885494
• Molar Refractivity: 50.7495 cm^3
• Polarizability: 17.624592 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%