(2,4,6-13C3)-1,3,5-triazine-2,4,6-tri(15N)amine

• ChemBase ID: 172616
• Molecular Formular: C3H6N6
• Molecular Mass: 132.07813121
• Monoisotopic Mass: 132.06656342
• SMILES: [13c]1(n[13c](n[13c](n1)[15NH2])[15NH2])[15NH2]
• Canonical SMILES: [15NH2][13c]1n[13c]([15NH2])n[13c](n1)[15NH2]
• InChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: JDSHMPZPIAZGSV-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-tri(^1^5N)amine
• IUPAC Traditional name: (2,4,6-^1^3C₃)-1,3,5-triazine-2,4,6-tri(^1^5N)amine
• Synonyms: 1,3,5-Triazine-2,4,6-triamine-13C3,15N3; 2,4,6-Triamino-s-triazine-13C3,15N3; Cyanurotriamide-13C3,15N3; NSC 2130-13C3,15N3; Melamine-13C3,15N3

Database IDs

• PubChem SID: 164228526
• PubChem CID: 71749940

CALCULATED PROPERTIES

• Acid pKa: 15.715591
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.521429
• LogD (pH = 7.4): -1.7199275
• Log P: -0.59468776
• Molar Refractivity: 36.4608 cm^3
• Polarizability: 11.179959 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White to Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M208704

Labelled Melamine.

REFERENCES

• Lipschitz, W., et al.: J. Pharmacol. Exp. Therap., 83, 235 (1945)
• Varghese, et al.: Acta Crystallogr., 33B, 2102 (1945)
• Mast, R., et al.: Food Chem. Toxicol., 21, 807 (1945)
• Smith, J., et al.: Toxicol. Appl. Pharmacol., 125, 296 (1945)