2-oxo-2-(pyridin-2-yl)acetaldehyde

• ChemBase ID: 815363
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: C(=O)(C=O)c1ncccc1
• Canonical SMILES: O=CC(=O)c1ccccn1
• InChI: InChI=1S/C7H5NO2/c9-5-7(10)6-3-1-2-4-8-6/h1-5H
• InChIKey: OKFDXTIEYZZMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyridin-2-yl)acetaldehyde
• IUPAC Traditional name: 2-oxo-2-(pyridin-2-yl)acetaldehyde
• Synonyms: 2-oxo-2-(pyridin-2-yl)acetaldehyde

Database IDs

• CAS Number: 22109-63-3

CALCULATED PROPERTIES

• Acid pKa: 13.188288
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78861624
• LogD (pH = 7.4): 0.7887398
• Log P: 0.7887419
• Molar Refractivity: 34.7882 cm^3
• Polarizability: 13.263741 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%