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

• ChemBase ID: 108779
• Molecular Formular: C6H8N6
• Molecular Mass: 164.16792
• Monoisotopic Mass: 164.08104429
• SMILES: Nc1nc(CCC#N)nc(N)n1
• Canonical SMILES: N#CCCc1nc(N)nc(n1)N
• InChI: InChI=1S/C6H8N6/c7-3-1-2-4-10-5(8)12-6(9)11-4/h1-2H2,(H4,8,9,10,11,12)
• InChIKey: WKDLAFCZWQWJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diamino-1,3,5-triazin-2-yl)propanenitrile
• IUPAC Traditional name: 3-(diamino-1,3,5-triazin-2-yl)propanenitrile
• Synonyms: β-CYANOPROPIOGUANAMINE

Database IDs

• CAS Number: 4784-14-9
• PubChem SID: 162094743
• PubChem CID: 20909

CALCULATED PROPERTIES

• Acid pKa: 15.487923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.36708584
• LogD (pH = 7.4): -0.22127283
• Log P: -0.21905196
• Molar Refractivity: 46.3114 cm^3
• Polarizability: 15.376099 Å^3
• Polar Surface Area: 114.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208683

MP Biomedicals Rare Chemical collection