3-(pyridin-3-yl)propanal

• ChemBase ID: 803306
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=O)CCc1cnccc1
• Canonical SMILES: O=CCCc1cccnc1
• InChI: InChI=1S/C8H9NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5-7H,2,4H2
• InChIKey: MQGVOSGGRHAKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1802-16-0

CALCULATED PROPERTIES

• Acid pKa: 16.99673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5872884
• LogD (pH = 7.4): 0.6779507
• Log P: 0.6792741
• Molar Refractivity: 38.8843 cm^3
• Polarizability: 15.022014 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%