4,6-diamino-2,5-dihydro-1,3,5-triazin-2-one

• ChemBase ID: 125806
• Molecular Formular: C3H5N5O
• Molecular Mass: 127.1047
• Monoisotopic Mass: 127.04940981
• SMILES: O=c1nc(N)[nH]c(n1)N
• Canonical SMILES: Nc1[nH]c(N)nc(=O)n1
• InChI: InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
• InChIKey: MASBWURJQFFLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2,5-dihydro-1,3,5-triazin-2-one
• IUPAC Traditional name: ammeline
• Synonyms: 4,6-Diamino-1,3,5-triazin-2(1H)-one; 2,4-Diamino-6-hydroxy-1,3,5-triazine; 2,4-Diamino-6-hydroxy-s-triazine; 2-Hydroxy-4,6-diamino-s-triazine; Deethyldeisopropylhydroxyyatrazine; GS 11791; NSC 9778; s-Diaminohydroxytriazine; Ammelin; s-triazin-2-on; 2,4-diamino-1,3,5-triazin-6-one; Ammeline

Database IDs

• CAS Number: 645-92-1
• PubChem SID: 162220153
• PubChem CID: 12583
• CHEBI ID: 28646
• Chemspider ID: 12063
• KEGG ID: C08733
• Wikipedia Title: Ammeline

CALCULATED PROPERTIES

• Acid pKa: 8.176543
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.689098
• LogD (pH = 7.4): -1.7490733
• Log P: -1.688262
• Molar Refractivity: 28.6862 cm^3
• Polarizability: 10.646577 Å^3
• Polar Surface Area: 105.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Alkali; soluble in aqueous alkalies and mineral acids, but not acetic acid; trace in water
• Apperance: White powder; White Solid
• Melting Point: >300°C (dec.); N/A (decomposes before melting)

Safety Information

• Storage Condition: Refrigerator
• Safety Statements: R

DETAILS

Toronto Research Chemicals - A633660

A related compound of Melamine.

REFERENCES

• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
• Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
• Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)