3-methoxy-5-methylpyrazine-2-carbaldehyde

• ChemBase ID: 802281
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(c(ncc(n1)C)C=O)OC
• Canonical SMILES: COc1nc(C)cnc1C=O
• InChI: InChI=1S/C7H8N2O2/c1-5-3-8-6(4-10)7(9-5)11-2/h3-4H,1-2H3
• InChIKey: DIYHFYCNPYAGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-methylpyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-methoxy-5-methylpyrazine-2-carbaldehyde
• Synonyms: 3-METHOXY-5-METHYL-PYRAZINECARBOXALDEHYDE

Database IDs

• CAS Number: 614730-17-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49310258
• LogD (pH = 7.4): 0.49310285
• Log P: 0.49310285
• Molar Refractivity: 39.3112 cm^3
• Polarizability: 14.774888 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%