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

• ChemBase ID: 135267
• Molecular Formular: C3H6N6
• Molecular Mass: 129.10016669
• Monoisotopic Mass: 129.0564989
• SMILES: c1(nc(nc(n1)[15NH2])[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1nc([15NH2])nc(n1)[15NH2]
• InChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/i4+1,5+1,6+1
• InChIKey: JDSHMPZPIAZGSV-VMGGCIAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-tri(^1^5N)amine
• IUPAC Traditional name: 1,3,5-triazine-2,4,6-tri(^1^5N)amine
• Synonyms: 1,3,5-Triazine-2,4,6-triamine-15N3; Melamine-(triamine-15N3); 1,3,5-Triazine-2,4,6-tri(amine-15N3); 2,4,6-Tri(amino-15N3)-s-triazine; Cyanurotriamide-15N3; NSC 2130-15N3; Melamine-15N3; 1,3,5-三嗪-2,4,6-三胺-15N3; 三聚氰胺-三胺-15N3

Database IDs

• CAS Number: 287476-11-3
• MDL Number: MFCD00190531
• PubChem SID: 162229542
• PubChem CID: 46782115

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
• Apperance: White Solid
• Melting Point: >300 °C(lit.); >300°C
• Flash Point: 300 °C; 572 °F
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-40
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Isotopic Purity: 10-20 atom % 15N (triazine); 80-90 atom % 15N (triamine)
• Mol. Weight: mol wt 129.10 by atom % calculation
• Empirical Formula (Hill Notation): C3H615N3N3

DETAILS

Sigma Aldrich - 592889

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M208703

A stable labelled analogue of 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)