1,3,5-triazinane-2,4-dione

• ChemBase ID: 251416
• Molecular Formular: C3H5N3O2
• Molecular Mass: 115.0907
• Monoisotopic Mass: 115.03817642
• SMILES: N1C(=O)NCNC1=O
• Canonical SMILES: O=C1NCNC(=O)N1
• InChI: InChI=1S/C3H5N3O2/c7-2-4-1-5-3(8)6-2/h1H2,(H3,4,5,6,7,8)
• InChIKey: YTFXKURWTLWPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazinane-2,4-dione
• IUPAC Traditional name: 1,3,5-triazinane-2,4-dione
• Synonyms: 1,3,5-triazinane-2,4-dione

Database IDs

• CAS Number: 27032-78-6
• MDL Number: MFCD00085440
• PubChem SID: 164307326
• PubChem CID: 33674

CALCULATED PROPERTIES

• Acid pKa: 8.455729
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.3233181
• LogD (pH = 7.4): -1.3590194
• Log P: -1.322843
• Molar Refractivity: 24.0191 cm^3
• Polarizability: 9.301557 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): -2.073

Product Information

• Purity: 95%