5-nitro-1,3-diazinane-2,4,6-trione hydrate

• ChemBase ID: 84007
• Molecular Formular: C4H5N3O6
• Molecular Mass: 191.099
• Monoisotopic Mass: 191.0178349
• SMILES: N1C(=O)C(C(=O)NC1=O)[N+](=O)[O-].O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)[N+](=O)[O-].O
• InChI: InChI=1S/C4H3N3O5.H2O/c8-2-1(7(11)12)3(9)6-4(10)5-2;/h1H,(H2,5,6,8,9,10);1H2
• InChIKey: YKGZAIJTCJOZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-diazinane-2,4,6-trione hydrate
• IUPAC Traditional name: 5-nitro-1,3-diazinane-2,4,6-trione hydrate
• Synonyms: 5-nitrohexahydropyrimidine-2,4,6-trione hydrate; 5-Nitro-2,4,6-trihydroxypyrimidine; Dilituric Acid; 5-Nitrobarbituric acid hydrate; 5-Nitropyrimidine-2,4,6(1H,3H,5H)-trione xhydrate; 5-硝基-2,4,6-三羟基嘧啶; 5-硝基丙二酰脲; 5-硝基巴比妥酸 水合物

Database IDs

• CAS Number: 175278-58-7; 209529-81-7
• EC Number: 207-557-0
• MDL Number: MFCD00160499
• PubChem SID: 162071123; 24897456
• PubChem CID: 2781274

CALCULATED PROPERTIES

• Acid pKa: 5.347739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8191125
• LogD (pH = 7.4): -3.421101
• Log P: -1.4387898
• Molar Refractivity: 30.6351 cm^3
• Polarizability: 12.327046 Å^3
• Polar Surface Area: 118.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C4H3N3O5 · xH2O

DETAILS

Sigma Aldrich - N10705

Application
Used as a microreagent for potassium with which it forms a characteristic precipitate.
Packaging
1, 10 g in glass bottle