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

• ChemBase ID: 143719
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: c1cc2c(cc1C(=O)O)[nH]c(=O)c(=O)[nH]2.O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2.O
• InChI: InChI=1S/C9H6N2O4.H2O/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);1H2
• InChIKey: SNNRHFUJGUGCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193826
• PubChem SID: 162237936
• PubChem CID: 53398833

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

Product Information

• Empirical Formula (Hill Notation): C9H8N2O5

DETAILS

Sigma Aldrich - CBR00717

Other Notes
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Legal Information
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