3-(pyridin-2-yl)propanal

• ChemBase ID: 803311
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)CCc1ncccc1
• Canonical SMILES: O=CCCc1ccccn1
• InChI: InChI=1S/C8H9NO/c10-7-3-5-8-4-1-2-6-9-8/h1-2,4,6-7H,3,5H2
• InChIKey: BLYPSHVDSAPASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)propanal
• IUPAC Traditional name: 3-(pyridin-2-yl)propanal
• Synonyms: 3-(PYRIDIN-2-YL)PROPANAL

Database IDs

• CAS Number: 2057-32-1

CALCULATED PROPERTIES

• Acid pKa: 16.49493
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5068606
• LogD (pH = 7.4): 0.5525725
• Log P: 0.55319005
• Molar Refractivity: 38.4605 cm^3
• Polarizability: 15.022496 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%