2-oxo-2-(pyridin-3-yl)acetaldehyde

• ChemBase ID: 815361
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: C(=O)(C=O)c1cnccc1
• Canonical SMILES: O=CC(=O)c1cccnc1
• InChI: InChI=1S/C7H5NO2/c9-5-7(10)6-2-1-3-8-4-6/h1-5H
• InChIKey: WWWQVIHKOJBDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63464-84-6

CALCULATED PROPERTIES

• Acid pKa: 13.770764
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39862338
• LogD (pH = 7.4): 0.4028374
• Log P: 0.40289158
• Molar Refractivity: 35.1602 cm^3
• Polarizability: 13.258345 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%