4-methylpyridine-3-carbaldehyde

• ChemBase ID: 807574
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1(c(cncc1)C=O)C
• Canonical SMILES: O=Cc1cnccc1C
• InChI: InChI=1S/C7H7NO/c1-6-2-3-8-4-7(6)5-9/h2-5H,1H3
• InChIKey: BAOMSKHBIVYWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4-methylpyridine-3-carbaldehyde
• Synonyms: 4-METHYLNICOTINALDEHYDE

Database IDs

• CAS Number: 51227-28-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90580255
• LogD (pH = 7.4): 0.9804343
• Log P: 0.9814971
• Molar Refractivity: 35.5263 cm^3
• Polarizability: 13.08637 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%