2-(pyrazin-2-yl)acetonitrile

• ChemBase ID: 799283
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: C(C#N)c1cnccn1
• Canonical SMILES: C(c1cnccn1)C#N
• InChI: InChI=1S/C6H5N3/c7-2-1-6-5-8-3-4-9-6/h3-5H,1H2
• InChIKey: IMDVGMNGUNXHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrazin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(pyrazin-2-yl)acetonitrile
• Synonyms: Pyrazin-2-yl-acetonitrile; 2-(PYRAZIN-2-YL)ACETONITRILE

Database IDs

• CAS Number: 5117-44-2

CALCULATED PROPERTIES

• Acid pKa: 11.129267
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38055554
• LogD (pH = 7.4): -0.38063252
• Log P: -0.38055155
• Molar Refractivity: 31.6591 cm^3
• Polarizability: 12.065456 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%