2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 113918
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: N1c2c(NCC1=O)cc(C(=O)O)cc2
• Canonical SMILES: O=C1CNc2c(N1)ccc(c2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c12-8-4-10-7-3-5(9(13)14)1-2-6(7)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)
• InChIKey: USNYVKDHRBGXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2-oxo-3,4-dihydro-1H-quinoxaline-6-carboxylic acid
• Synonyms: 2-Oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• CAS Number: 189497-99-2
• MDL Number: MFCD04971957
• PubChem SID: 162098847
• PubChem CID: 2050138

CALCULATED PROPERTIES

• Acid pKa: 4.8482056
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6963715
• LogD (pH = 7.4): -2.4672434
• Log P: 0.04264624
• Molar Refractivity: 51.8119 cm^3
• Polarizability: 18.028889 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.078

Product Information

• Purity: 95+%