1-(5-methylpyrazin-2-yl)ethan-1-one

• ChemBase ID: 815816
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=O)(C)c1cnc(cn1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)C
• InChI: InChI=1S/C7H8N2O/c1-5-3-9-7(4-8-5)6(2)10/h3-4H,1-2H3
• InChIKey: LPQFLJXNMCVMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylpyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methylpyrazin-2-yl)ethanone
• Synonyms: 1-(5-METHYL-PYRAZIN-2-YL)-ETHANONE

Database IDs

• CAS Number: 22047-27-4

CALCULATED PROPERTIES

• Polarizability: 14.052771 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.661294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.38723353
• LogD (pH = 7.4): -0.38723108
• Log P: -0.38723102
• Molar Refractivity: 36.3665 cm^3

PROPERTIES

Product Information

• Purity: 98%