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

• ChemBase ID: 102834
• Molecular Formular: C4H5N3O3
• Molecular Mass: 143.1008
• Monoisotopic Mass: 143.03309104
• SMILES: NC1C(=O)NC(=O)NC1=O
• Canonical SMILES: NC1C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10)
• InChIKey: PSQZLWHRJMYZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: uramil
• Synonyms: 5-Aminobarbituric acid; URAMIL; 5-AMINO-2,4,6-TRIHYDROXYPYRIMIDINE

Database IDs

• CAS Number: 118-78-5
• EC Number: 204-277-0
• PubChem SID: 162090090
• PubChem CID: 67051

CALCULATED PROPERTIES

• Acid pKa: 7.7645416
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1195154
• LogD (pH = 7.4): -2.2475376
• Log P: -2.0930834
• Molar Refractivity: 28.9705 cm^3
• Polarizability: 11.6345 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >400°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02103207

Purity: ~95%
Off-white to pink powder

MP Biomedicals - 05211424

MP Biomedicals Rare Chemical collection