2-(pyridin-3-yl)acetaldehyde

• ChemBase ID: 803310
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(C=O)c1cnccc1
• Canonical SMILES: O=CCc1cccnc1
• InChI: InChI=1S/C7H7NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4-6H,3H2
• InChIKey: MJUHIAWSJRKXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)acetaldehyde
• IUPAC Traditional name: 2-(pyridin-3-yl)acetaldehyde
• Synonyms: PYRIDIN-3-YLACETALDEHYDE

Database IDs

• CAS Number: 42545-63-1

CALCULATED PROPERTIES

• Acid pKa: 13.5658455
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15171228
• LogD (pH = 7.4): 0.23352663
• Log P: 0.23470543
• Molar Refractivity: 34.2833 cm^3
• Polarizability: 13.179131 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%