3,5-dimethoxypyrazine-2-carbaldehyde

• ChemBase ID: 802282
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(c(ncc(n1)OC)C=O)OC
• Canonical SMILES: COc1nc(OC)cnc1C=O
• InChI: InChI=1S/C7H8N2O3/c1-11-6-3-8-5(4-10)7(9-6)12-2/h3-4H,1-2H3
• InChIKey: MFIOSQOKVMSFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxypyrazine-2-carbaldehyde
• IUPAC Traditional name: 3,5-dimethoxypyrazine-2-carbaldehyde
• Synonyms: 3,5-DIMETHOXYPYRAZINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 136866-38-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.79851884
• LogD (pH = 7.4): 0.79851896
• Log P: 0.79851896
• Molar Refractivity: 41.4964 cm^3
• Polarizability: 15.584455 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%