3-amino-6-methylpyrazine-2-carbonitrile

• ChemBase ID: 796670
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: c1(c(nc(cn1)C)C#N)N
• Canonical SMILES: N#Cc1nc(C)cnc1N
• InChI: InChI=1S/C6H6N4/c1-4-3-9-6(8)5(2-7)10-4/h3H,1H3,(H2,8,9)
• InChIKey: LURGZVKKNLPCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-methylpyrazine-2-carbonitrile
• IUPAC Traditional name: 3-amino-6-methylpyrazine-2-carbonitrile
• Synonyms: 3-AMino-6-Methylpyrazine-2-carbonitrile

Database IDs

• CAS Number: 17890-82-3

CALCULATED PROPERTIES

• Acid pKa: 18.119238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32325086
• LogD (pH = 7.4): -0.32325077
• Log P: -0.32325077
• Molar Refractivity: 36.6992 cm^3
• Polarizability: 13.30282 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%