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

• ChemBase ID: 269209
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: N1c2c(NCC1=O)ccc(C(=O)O)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c12-8-4-10-6-2-1-5(9(13)14)3-7(6)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)
• InChIKey: KNJZSRZUSLBDSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 702669-54-3
• MDL Number: MFCD03830201
• PubChem SID: 164325119
• PubChem CID: 2049053

CALCULATED PROPERTIES

• Acid pKa: 4.5658617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9383384
• LogD (pH = 7.4): -2.7123404
• Log P: 0.04264624
• Molar Refractivity: 51.8119 cm^3
• Polarizability: 18.028309 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.607

Product Information

• Purity: 95%; 95+%