1,3-diazinane-2,4,5,6-tetrone

• ChemBase ID: 107673
• Molecular Formular: C4H2N2O4
• Molecular Mass: 142.06968
• Monoisotopic Mass: 142.00145655
• SMILES: O=C1NC(=O)C(=O)C(=O)N1
• Canonical SMILES: O=C1NC(=O)C(=O)C(=O)N1
• InChI: InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
• InChIKey: HIMXGTXNXJYFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinane-2,4,5,6-tetrone
• IUPAC Traditional name: alloxan
• Synonyms: Mesoxalylurea; 5-Oxobarbituric acid; Alloxan; pyrimidine-2,4,5,6(1H,3H)-tetraone; ALLOXAN HYDRATE

Database IDs

• CAS Number: 50-71-5
• EC Number: 200-062-0
• PubChem SID: 162094896
• PubChem CID: 5781
• CHEMBL: 1096009
• Chemspider ID: 5577
• MeSH Name: Alloxan
• Unique Ingredient Identifier: 6SW5YHA5NG
• Wikipedia Title: Alloxan

CALCULATED PROPERTIES

• Acid pKa: 7.0735855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9257667
• LogD (pH = 7.4): -1.39859
• Log P: -0.91445774
• Molar Refractivity: 26.7716 cm^3
• Polarizability: 10.342152 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Freely soluble in water
• Apperance: Solid
• Melting Point: 142.7°C; 256 °C (decomposition)
• Density: 1.639 g/cm^3

Safety Information

• RTECS: BA4200000