1-(5,6-dimethylpyrazin-2-yl)ethan-1-one

• ChemBase ID: 292580
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: CC(=O)c1cnc(C)c(C)n1
• Canonical SMILES: CC(=O)c1cnc(c(n1)C)C
• InChI: InChI=1S/C8H10N2O/c1-5-6(2)10-8(4-9-5)7(3)11/h4H,1-3H3
• InChIKey: PHIMZXOSIVXOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethylpyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6-dimethylpyrazin-2-yl)ethanone
• Synonyms: 1-(5,6-Dimethylpyrazin-2-yl)ethanone

Database IDs

• CAS Number: 54300-10-6
• PubChem SID: 180678111
• PubChem CID: 53423848

CALCULATED PROPERTIES

• Acid pKa: 14.708332
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25586337
• LogD (pH = 7.4): -0.2558609
• Log P: -0.25586087
• Molar Refractivity: 40.958 cm^3
• Polarizability: 15.814275 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%