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

• ChemBase ID: 144580
• Molecular Formular: C4H10N2O8
• Molecular Mass: 214.1308
• Monoisotopic Mass: 214.04371529
• SMILES: C1(=O)C(=O)NC(=O)NC1=O.O.O.O.O
• Canonical SMILES: O=C1NC(=O)C(=O)C(=O)N1.O.O.O.O
• InChI: InChI=1S/C4H2N2O4.4H2O/c7-1-2(8)5-4(10)6-3(1)9;;;;/h(H2,5,6,8,9,10);4*1H2
• InChIKey: JJROYYCRHFNFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diazinane-2,4,5,6-tetrone tetrahydrate
• IUPAC Traditional name: alloxan tetrahydrate
• Synonyms: 2,4,5,6(1H,3H)-Pyrimidinetetrone; 2,4,5,6-Tetraoxypyrimidine; 5,6-Dioxyuracil; Alloxan tetrahydrate; 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 四水合物

Database IDs

• CAS Number: 6010-91-9
• MDL Number: MFCD00149400
• Beilstein Number: 132451
• PubChem SID: 162238792; 24891077
• PubChem CID: 12338093

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

• Melting Point: ~245 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum p.a.
• Impurities: 30-35% water
• Quality: for the detection of Ag, Cd, Co, Fe, HCN, Hg, Mg, Mn, Ni, Zn
• Empirical Formula (Hill Notation): C4H2N2O4 · 4H2O

DETAILS

Sigma Aldrich - 05760

Other Notes
For the experimental induction of diabetes1,2; Inhibitor of mitochondrial aconitase3