5-methylpyrazine-2-carbaldehyde

• ChemBase ID: 88156
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: n1c(cnc(c1)C)C=O
• Canonical SMILES: Cc1cnc(cn1)C=O
• InChI: InChI=1S/C6H6N2O/c1-5-2-8-6(4-9)3-7-5/h2-4H,1H3
• InChIKey: JUPFEWGPEBACJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrazine-2-carbaldehyde
• IUPAC Traditional name: 5-methylpyrazine-2-carbaldehyde
• Synonyms: 2-Formyl-5-methylpyrazine; 5-Methylpyrazine-2-carboxaldehyde; 5-methyl-2-pyrazinecarbaldehyde; 5-methylpyrazine-2-carbaldehyde

Database IDs

• CAS Number: 50866-30-3
• MDL Number: MFCD10697792
• PubChem SID: 162075185
• PubChem CID: 13624977

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.056313615
• LogD (pH = 7.4): 0.056316547
• Log P: 0.056316584
• Molar Refractivity: 32.5345 cm^3
• Polarizability: 12.219774 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.154

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%