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

• ChemBase ID: 135272
• Molecular Formular: C3H5N5
• Molecular Mass: 113.0921178
• Monoisotopic Mass: 113.04856497
• SMILES: c1nc(nc(n1)[15NH2])[15NH2]
• Canonical SMILES: [15NH2]c1ncnc(n1)[15NH2]
• InChI: InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/i4+1,5+1
• InChIKey: VZXTWGWHSMCWGA-MQIHXRCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triazine-2,4-di(^1^5N)amine
• IUPAC Traditional name: 1,3,5-triazine-2,4-di(^1^5N)amine
• Synonyms: 2,4-Diamino-15N2-1,3,5-triazine; 2,4-二氨基-15N2-1,3,5-三嗪

Database IDs

• MDL Number: MFCD01075614
• PubChem SID: 24874852; 162229547
• PubChem CID: 16213885

CALCULATED PROPERTIES

• Acid pKa: 15.574931
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82059604
• LogD (pH = 7.4): -0.45212454
• Log P: -0.44454786
• Molar Refractivity: 31.8144 cm^3
• Polarizability: 10.011906 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205 °C(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 113.06 by atom % calculation
• Empirical Formula (Hill Notation): C3H515N2N3

DETAILS

Sigma Aldrich - 617563

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.