5-methoxypyrazine-2-carbonitrile

• ChemBase ID: 802287
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1c(ncc(n1)OC)C#N
• Canonical SMILES: COc1ncc(nc1)C#N
• InChI: InChI=1S/C6H5N3O/c1-10-6-4-8-5(2-7)3-9-6/h3-4H,1H3
• InChIKey: RCSORRYLRVDCJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrazine-2-carbonitrile
• IUPAC Traditional name: 5-methoxypyrazine-2-carbonitrile
• Synonyms: 5-METHOXYPYRAZINE-2-CARBONITRILE

Database IDs

• CAS Number: 38789-76-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.21663374
• LogD (pH = 7.4): 0.21663374
• Log P: 0.21663374
• Molar Refractivity: 33.8705 cm^3
• Polarizability: 12.93806 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%