5-methylpyridine-3-carbaldehyde

• ChemBase ID: 67870
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(=O)c1cc(cnc1)C
• Canonical SMILES: Cc1cc(C=O)cnc1
• InChI: InChI=1S/C7H7NO/c1-6-2-7(5-9)4-8-3-6/h2-5H,1H3
• InChIKey: BCSGDXYJDSJMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 5-methylpyridine-3-carbaldehyde
• Synonyms: 5-Methylnicotinaldehyde; 5-METHYLPYRIDINE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 100910-66-5
• MDL Number: MFCD08272078
• PubChem SID: 162033605
• PubChem CID: 14141158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.954125
• LogD (pH = 7.4): 0.98113894
• Log P: 0.9814971
• Molar Refractivity: 35.5263 cm^3
• Polarizability: 13.087495 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%