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

• ChemBase ID: 102158
• Molecular Formular: C4H4N2O5
• Molecular Mass: 160.08496
• Monoisotopic Mass: 160.01202124
• SMILES: O.O=C1NC(=O)C(=O)C(=O)N1
• Canonical SMILES: O=C1NC(=O)C(=O)C(=O)N1.O
• InChI: InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2
• InChIKey: DSXMTJRUNLATRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinane-2,4,5,6-tetrone hydrate
• IUPAC Traditional name: alloxan hydrate
• Synonyms: 2,4,5,6(1H,3H)-Pyrimidinetetrone; 5,6-Dioxyuracil; Alloxan monohydrate; Mesoxalylurea monohydrate; Pyrimidine-2,4,5,6(1H,3H)-tetraone hydrate; 5, 6-Dioxyuracil; 2,4,5,6-Tetraoxypyrimidine; ALLOXAN MONOHYDRATE; 2,4,5,6(1H,3H)-嘧啶四酮; 2,4,5,6-四氧嘧啶; 5,6-二氧尿嘧啶; 阿脲 一水合物; 阿脲一水合物

Database IDs

• CAS Number: 2244-11-3
• EC Number: 200-062-0
• MDL Number: MFCD00149399
• Beilstein Number: 5309394; 4573597
• Merck Index: 14282
• PubChem SID: 162088481; 24891204
• PubChem CID: 16723

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: H2O: may be hazy yellow; H2O: soluble50 mg/mL, clear
• Melting Point: 255 °C (dec.)(lit.); 256°C (dec.); ca 260°C dec.
• Density: 1.70 g/ml

Safety Information

• Storage Condition: 2-8°C, Desiccate, Store Under Nitrogen
• Storage Warning: Air Sensitive
• RTECS: UW0492000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; R:22
• Safety Statements: 36; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95+%; 98%; 99%
• Impurities: ~12% water
• Empirical Formula (Hill Notation): C4H2N2O4 · H2O

DETAILS

MP Biomedicals - 02100404

Crystalline
Monohydrate
Purity: 99%

Sigma Aldrich - A7413

Packaging
10, 25 g in glass bottle