6-methylpyrazine-2-carbaldehyde

• ChemBase ID: 288348
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: O=Cc1nc(C)cnc1
• Canonical SMILES: Cc1cncc(n1)C=O
• InChI: InChI=1S/C6H6N2O/c1-5-2-7-3-6(4-9)8-5/h2-4H,1H3
• InChIKey: JZRHJXNIMHYZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyrazine-2-carbaldehyde
• IUPAC Traditional name: 6-methylpyrazine-2-carbaldehyde
• Synonyms: 6-Methylpyrazine-2-carbaldehyde; 6-METHYLPYRAZINE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 116758-01-1
• MDL Number: MFCD10700255
• PubChem SID: 180673879
• PubChem CID: 22136797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.056314863
• LogD (pH = 7.4): 0.056316562
• Log P: 0.056316584
• Molar Refractivity: 32.5345 cm^3
• Polarizability: 12.220036 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%