1-(pyrazin-2-yl)propan-2-one

• ChemBase ID: 71830
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c1cnc(cn1)CC(=O)C
• Canonical SMILES: CC(=O)Cc1cnccn1
• InChI: InChI=1S/C7H8N2O/c1-6(10)4-7-5-8-2-3-9-7/h2-3,5H,4H2,1H3
• InChIKey: HKVMSCXHSSBGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazin-2-yl)propan-2-one
• IUPAC Traditional name: 1-(pyrazin-2-yl)propan-2-one
• Synonyms: 1-Pyrazin-2-ylacetone; 1-Pyrazin-2-yl-propan-2-one

Database IDs

• CAS Number: 6784-62-9
• MDL Number: MFCD08572186
• PubChem SID: 162037194
• PubChem CID: 522284

CALCULATED PROPERTIES

• Acid pKa: 12.690598
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10887855
• LogD (pH = 7.4): -0.10887717
• Log P: -0.1088749
• Molar Refractivity: 36.2309 cm^3
• Polarizability: 14.136526 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 96%