5-(1,3-dioxolan-2-yl)pyridine-3-carbaldehyde

• ChemBase ID: 801413
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1c(cncc1C1OCCO1)C=O
• Canonical SMILES: O=Cc1cncc(c1)C1OCCO1
• InChI: InChI=1S/C9H9NO3/c11-6-7-3-8(5-10-4-7)9-12-1-2-13-9/h3-6,9H,1-2H2
• InChIKey: XSGYBRAIAPCFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-dioxolan-2-yl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(1,3-dioxolan-2-yl)pyridine-3-carbaldehyde
• Synonyms: 5-(1,3-DIOXOLAN-2-YL)NICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44899863
• LogD (pH = 7.4): 0.45120192
• Log P: 0.45123008
• Molar Refractivity: 45.8643 cm^3
• Polarizability: 17.541014 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%