6-amino-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

• ChemBase ID: 125805
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: O=c1[nH]c(nc(=O)[nH]1)N
• Canonical SMILES: Nc1nc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
• InChIKey: YSKUZVBSHIWEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
• IUPAC Traditional name: ammelide
• Synonyms: Ammelid; 2-Amino-1,3,5-triazine-4,6-diond; 2-Amino-4,6-dihydroxy-s-triazine; Ammelide; 6-Amino-1,3,5-triazine-2,4(1H,3H)-dione; 2-Amino-1,3,5-triazine-4,6-dione; GS 35713; Melanurenic Acid; NSC 8146; s-Dihydroxyaminotriazine

Database IDs

• CAS Number: 645-93-2
• PubChem SID: 162220152
• PubChem CID: 12584; 10927
• CHEBI ID: 28134
• Chemspider ID: 12064
• KEGG ID: C08734
• Wikipedia Title: Ammelide

CALCULATED PROPERTIES

• Acid pKa: 7.179723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4259701
• LogD (pH = 7.4): -1.8339264
• Log P: -1.4170868
• Molar Refractivity: 26.707 cm^3
• Polarizability: 10.076075 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; insoluble in water; soluble in concentrated mineral acids, alkalies and ammonia
• Apperance: white powder; White Solid
• Melting Point: >330°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Safety Statements: R

DETAILS

Toronto Research Chemicals - A633650

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)