5-(hydroxyimino)-1,3-diazinane-2,4,6-trione hydrate

• ChemBase ID: 293198
• Molecular Formular: C4H5N3O5
• Molecular Mass: 175.0996
• Monoisotopic Mass: 175.02292028
• SMILES: O=C1NC(=O)C(=NO)C(=O)N1.O
• Canonical SMILES: ON=C1C(=O)NC(=O)NC1=O.O
• InChI: InChI=1S/C4H3N3O4.H2O/c8-2-1(7-11)3(9)6-4(10)5-2;/h11H,(H2,5,6,8,9,10);1H2
• InChIKey: YHAIHNZKUCGXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxyimino)-1,3-diazinane-2,4,6-trione hydrate
• IUPAC Traditional name: 5-(hydroxyimino)-1,3-diazinane-2,4,6-trione hydrate
• Synonyms: 5-(Hydroxyimino)pyrimidine-2,4,6(1H,3H,5H)-trione hydrate; Alloxan-5-oxime monohydrate; 5-Isonitrosobarbituric acid monohydrate; Violuric acid monohydrate; 一水紫尿酸

Database IDs

• CAS Number: 26351-19-9
• EC Number: 201-741-4
• MDL Number: MFCD00149401
• Beilstein Number: 162342
• Merck Index: 1410000
• PubChem SID: 180678729
• PubChem CID: 21197397

CALCULATED PROPERTIES

• Acid pKa: 6.5674405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.94046485
• LogD (pH = 7.4): -1.7856416
• Log P: -0.9049779
• Molar Refractivity: 30.5933 cm^3
• Polarizability: 11.695322 Å^3
• Polar Surface Area: 107.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 245°C dec.

Safety Information

• RTECS: BA4225000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%

REFERENCES

• Reagent for cobalt.