2-(diamino-1,3,5-triazin-2-yl)acetonitrile

• ChemBase ID: 256925
• Molecular Formular: C5H6N6
• Molecular Mass: 150.14134
• Monoisotopic Mass: 150.06539422
• SMILES: n1c(nc(nc1N)CC#N)N
• Canonical SMILES: N#CCc1nc(N)nc(n1)N
• InChI: InChI=1S/C5H6N6/c6-2-1-3-9-4(7)11-5(8)10-3/h1H2,(H4,7,8,9,10,11)
• InChIKey: CYAHRCOFGLBBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diamino-1,3,5-triazin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(diamino-1,3,5-triazin-2-yl)acetonitrile
• Synonyms: (4,6-diamino-1,3,5-triazin-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD11099522
• PubChem SID: 164312835
• PubChem CID: 25841

CALCULATED PROPERTIES

• Acid pKa: 11.046467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24819641
• LogD (pH = 7.4): -0.18285559
• Log P: -0.1818297
• Molar Refractivity: 41.7622 cm^3
• Polarizability: 13.557508 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): -3.718

Product Information

• Purity: 95%