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

• ChemBase ID: 53316
• Molecular Formular: C4H3N3O5
• Molecular Mass: 173.08372
• Monoisotopic Mass: 173.00727021
• SMILES: C1(C(=O)NC(=O)NC1=O)[N+](=O)[O-]
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)[N+](=O)[O-]
• InChI: InChI=1S/C4H3N3O5/c8-2-1(7(11)12)3(9)6-4(10)5-2/h1H,(H2,5,6,8,9,10)
• InChIKey: ABICJYZKIYUWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-nitro-1,3-diazinane-2,4,6-trione
• Synonyms: 5-Nitropyrimidine-2,4,6(1H,3H,5H)-trione; 5-NITROBARBITURIC ACID; 5-Nitrobarbituric acid trihydrate; 5-nitrohexahydropyrimidine-2,4,6-trione hydrate; 5-nitro-1,3-diazinane-2,4,6-trione; 5-硝基巴比土酸三水合物

Database IDs

• CAS Number: 175278-58-7; 6209-44-5; 480-68-2
• MDL Number: MFCD00006667; MFCD00160499; MFCD00149458
• Merck Index: 146586
• PubChem SID: 162058079
• PubChem CID: 10195

CALCULATED PROPERTIES

• Acid pKa: 5.309735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8429873
• LogD (pH = 7.4): -3.533304
• 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: 182-184°C dec.
• Hydrophobicity(logP): -1.466

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95+%; 97%

DETAILS

MP Biomedicals - 05209019

MP Biomedicals Rare Chemical collection