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

• ChemBase ID: 107679
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: ON=C1C(=O)NC(=O)NC1=O
• Canonical SMILES: ON=C1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C4H3N3O4/c8-2-1(7-11)3(9)6-4(10)5-2/h11H,(H2,5,6,8,9,10)
• InChIKey: JMUJZTASUDOAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxyimino)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(hydroxyimino)-1,3-diazinane-2,4,6-trione
• Synonyms: ALLOXAN-5-OXIME; 2,4,5,6(1H,3H)-Pyrimidinetetrone 5-oxime; 5-Isonitrosobarbituric acid; Alloxan-5-oxime; Violuric acid monohydrate; 5-异亚硝基巴比土酸; 中草酸二酰脲-5-肟; 四氧嘧啶-5-肟; 紫尿酸 一水合物

Database IDs

• CAS Number: 26351-19-9; 87-39-8
• MDL Number: MFCD00149401
• Beilstein Number: 162342
• PubChem SID: 162093925; 24890094
• PubChem CID: 6399005

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: 240-250 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%; ≥97.0% (T)
• Ignition Residue: ≤0.1%
• Quality: for spectrophotometric det. of Co
• Empirical Formula (Hill Notation): C4H3N3O4 · H2O

DETAILS

MP Biomedicals - 05204572

MP Biomedicals Rare Chemical collection