5-methoxypyrazine-2,3-dicarbonitrile

• ChemBase ID: 802289
• Molecular Formular: C7H4N4O
• Molecular Mass: 160.13286
• Monoisotopic Mass: 160.03851077
• SMILES: c1(c(ncc(n1)OC)C#N)C#N
• Canonical SMILES: N#Cc1nc(OC)cnc1C#N
• InChI: InChI=1S/C7H4N4O/c1-12-7-4-10-5(2-8)6(3-9)11-7/h4H,1H3
• InChIKey: ULBOSMFXVAUSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-methoxypyrazine-2,3-dicarbonitrile
• Synonyms: 5-METHOXYPYRAZINE-2,3-DICARBONITRILE

Database IDs

• CAS Number: 72111-80-9

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.45858026
• LogD (pH = 7.4): 0.45858026
• Log P: 0.45858026
• Molar Refractivity: 39.2201 cm^3
• Polarizability: 14.809874 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%