4,6-diamino-2,5-dihydro(2,4,6-13C3)-1,3,5-triazin-2-one hydrochloride

• ChemBase ID: 160562
• Molecular Formular: C3H6ClN5O
• Molecular Mass: 166.54360451
• Monoisotopic Mass: 166.03615203
• SMILES: [13c]1(=O)n[13c]([nH][13c](n1)N)N.Cl
• Canonical SMILES: N[13c]1[nH][13c](N)n[13c](=O)n1.Cl
• InChI: InChI=1S/C3H5N5O.ClH/c4-1-6-2(5)8-3(9)7-1;/h(H5,4,5,6,7,8,9);1H/i1+1,2+1,3+1
• InChIKey: MEUOOKNKMSVRLN-HCULJTSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diamino-2,5-dihydro(2,4,6-^1^3C₃)-1,3,5-triazin-2-one hydrochloride
• IUPAC Traditional name: 4,6-diamino(2,4,6-^1^3C₃)-5H-1,3,5-triazin-2-one hydrochloride
• Synonyms: 4,6-Diamino-1,3,5-triazin-2(1H)-one-13C3 Hydrochloride; 2,4-Diamino-6-hydroxy-1,3,5-triazine-13C3 Hydrochloride; 2,4-Diamino-6-hydroxy-s-triazine-13C3 Hydrochloride; 2-Hydroxy-4,6-diamino-s-triazine-13C3 Hydrochloride; Ammelin-13C3 Hydrochloride; Deethyldeisopropylhydroxyyatrazine-13C3 Hydrochloride; GS 11791-13C3 Hydrochloride; NSC 9778-13C3 Hydrochlorides; Diaminohydroxytriazine-13C3 Hydrochloride; Ammeline-13C3 Hydrochloride

Database IDs

• PubChem SID: 162254697
• PubChem CID: 71313383

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: DMSO
• Apperance: Off-White to Pale Purple Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A633662

A labelled 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)