1,3,5-triazine-2,4,6-tri(2H2)amine

• ChemBase ID: 135408
• Molecular Formular: C3H6N6
• Molecular Mass: 126.11994
• Monoisotopic Mass: 126.06539422
• SMILES: Nc1nc(nc(n1)N)N
• Canonical SMILES: Nc1nc(N)nc(n1)N
• InChI: InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
• InChIKey: JDSHMPZPIAZGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4,6-tri(^2H₂)amine
• IUPAC Traditional name: 1,3,5-triazine-2,4,6-tri(^2H₂)amine
• Synonyms: 1,3,5-Triazine-2,4,6-triamine-d6; Melamine-d6; 1,3,5-三嗪-2,4,6-三胺-d6; 三聚氰胺-d6

Database IDs

• CAS Number: 13550-89-5
• MDL Number: MFCD08702788
• PubChem SID: 162229682
• PubChem CID: 45039688

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: 11.184612 Å^3
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Flash Point: 300 °C; 572 °F
• Mass Shift: M+6

Safety Information

• 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

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 132.04 by atom % calculation
• Empirical Formula (Hill Notation): C3D6N6

DETAILS

Sigma Aldrich - 570087

Application
It should be noted that Melamine-d6 (570087) is an unsuitable mass spectrometric standard as it contains deuterated amine groups, which are susceptible to proton-deuterium exchange. For the usage of isotopically labeled melamine as a standard for mass spectrometry studies, please refer to Melamine-triamine-15N3 (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.