2-oxo-2-(pyridin-4-yl)acetaldehyde

• ChemBase ID: 815362
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: C(=O)(C=O)c1ccncc1
• Canonical SMILES: O=CC(=O)c1ccncc1
• InChI: InChI=1S/C7H5NO2/c9-5-7(10)6-1-3-8-4-2-6/h1-5H
• InChIKey: TZFYLDICGWHVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyridin-4-yl)acetaldehyde
• IUPAC Traditional name: 2-oxo-2-(pyridin-4-yl)acetaldehyde
• Synonyms: 2-oxo-2-(pyridin-4-yl)acetaldehyde

Database IDs

• CAS Number: 54014-98-1

CALCULATED PROPERTIES

• Acid pKa: 14.02767
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40250272
• LogD (pH = 7.4): 0.4028866
• Log P: 0.40289158
• Molar Refractivity: 35.1602 cm^3
• Polarizability: 13.258674 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%