3-(pyridin-4-yl)propanal

• ChemBase ID: 804557
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)CCc1ccncc1
• Canonical SMILES: O=CCCc1ccncc1
• InChI: InChI=1S/C8H9NO/c10-7-1-2-8-3-5-9-6-4-8/h3-7H,1-2H2
• InChIKey: VDAPLJNLRIKFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)propanal
• IUPAC Traditional name: 3-(pyridin-4-yl)propanal
• Synonyms: 3-PYRIDIN-4-YL-PROPIONALDEHYDE

Database IDs

• CAS Number: 120690-80-4

CALCULATED PROPERTIES

• Acid pKa: 17.195345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5626915
• LogD (pH = 7.4): 0.67753285
• Log P: 0.6792741
• Molar Refractivity: 38.8843 cm^3
• Polarizability: 15.02186 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%