2-(pyridin-2-yl)acetaldehyde

• ChemBase ID: 802539
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: C(C=O)c1ncccc1
• Canonical SMILES: O=CCc1ccccn1
• InChI: InChI=1S/C7H7NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5-6H,4H2
• InChIKey: BPBDVCVMDGMPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)acetaldehyde
• IUPAC Traditional name: 2-(pyridin-2-yl)acetaldehyde
• Synonyms: 2-(PYRIDIN-2-YL)ACETALDEHYDE

Database IDs

• CAS Number: 54765-14-9

CALCULATED PROPERTIES

• Acid pKa: 12.932628
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59025913
• LogD (pH = 7.4): 0.6201579
• Log P: 0.62055576
• Molar Refractivity: 33.9113 cm^3
• Polarizability: 13.179778 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%