1,3,5-triazine-2,4,6-triol

• ChemBase ID: 108788
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: Oc1nc(O)nc(O)n1
• Canonical SMILES: Oc1nc(O)nc(n1)O
• InChI: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)
• InChIKey: ZFSLODLOARCGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-triol
• IUPAC Traditional name: cyanuric acid
• Synonyms: CYANURIC ACID; 1,3,5-Triazine-2,4,6-triol; 1,3,5-Triazine-2,4,6-trione; 2,4,6-Trihydroxy-1,3,5-triazine; 2,4,6-Trihydroxy-s-triazine; NSC 6284; Pseudocyanuric Acid; Tricyanic Acid; Cyanuric acid; 1,3,5-triazine-2,4,6-triol; 氰尿酸

Database IDs

• CAS Number: 108-80-5
• EC Number: 203-618-0
• MDL Number: MFCD00082990
• Beilstein Number: 126982
• Merck Index: 142698
• PubChem SID: 162094476
• PubChem CID: 7956

CALCULATED PROPERTIES

• Acid pKa: 13.5854
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9813941
• LogD (pH = 7.4): 0.9813938
• Log P: 0.9813941
• Molar Refractivity: 28.3023 cm^3
• Polarizability: 9.800924 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >350°C (dec.); >360°C; 358 - 360°C
• Density: 0.8 g/ml; 2.5
• Hydrophobicity(logP): 0.958

Safety Information

• Storage Condition: Refrigerator
• RTECS: XZ1800000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是

Product Information

• Purity: 95%; 95+%; 99%

DETAILS

MP Biomedicals - 05208715

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - C987715

Diagnostic determination of Melamine and related compounds in kidney tissue.

REFERENCES

• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1983)
• Yokley, R., et al.: J. Agric. Food Chem., 48, 3352 (1983)
• Ehling, S., et al.: Food Addit. Contam., 24, 1319 (1983)
• Vail, T., et al.: J. Anal. Toxicol., 31, 304 (1983)