3-methylpyrazine-2-carbaldehyde

• ChemBase ID: 308431
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1(nccnc1C)C=O
• Canonical SMILES: O=Cc1nccnc1C
• InChI: InChI=1S/C6H6N2O/c1-5-6(4-9)8-3-2-7-5/h2-4H,1H3
• InChIKey: NLLAFZNIRAPTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrazine-2-carbaldehyde
• IUPAC Traditional name: 3-methylpyrazine-2-carbaldehyde
• Synonyms: 2-PYRAZINECARBOXALDEHYDE, 3-METHYL-; 3-methyl-2-pyrazinecarbaldehyde

Database IDs

• CAS Number: 25513-93-3
• MDL Number: MFCD09834938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0563123
• LogD (pH = 7.4): 0.056316532
• Log P: 0.056316584
• Molar Refractivity: 32.5345 cm^3
• Polarizability: 12.22033 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%