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

• ChemBase ID: 814310
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(C)c1cnc(cn1)OC
• Canonical SMILES: COc1ncc(nc1)C(=O)C
• InChI: InChI=1S/C7H8N2O2/c1-5(10)6-3-9-7(11-2)4-8-6/h3-4H,1-2H3
• InChIKey: SUAQGUZHAQBYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxypyrazin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methoxypyrazin-2-yl)ethanone
• Synonyms: 1-(5-methoxypyrazin-2-yl)ethanone

Database IDs

• CAS Number: 320592-61-8

CALCULATED PROPERTIES

• Acid pKa: 14.705131
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.081814945
• LogD (pH = 7.4): -0.08181495
• Log P: -0.08181493
• Molar Refractivity: 38.5517 cm^3
• Polarizability: 14.8448925 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%