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

• ChemBase ID: 10851
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C9H6N2O4/c12-7-8(13)11-6-3-4(9(14)15)1-2-5(6)10-7/h1-3H,(H,10,12)(H,11,13)(H,14,15)
• InChIKey: YGJDUUUPLPMKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylic acid
• Synonyms: 2,3-Dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• CAS Number: 14121-55-2
• MDL Number: MFCD20502472; MFCD00907425; MFCD00128584
• PubChem SID: 160974158
• PubChem CID: 84211

CALCULATED PROPERTIES

• Acid pKa: 4.005016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2154835
• LogD (pH = 7.4): -2.8675337
• Log P: 0.2891893
• Molar Refractivity: 52.1914 cm^3
• Polarizability: 18.168894 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -0.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%