2-(1,3-dioxolan-2-yl)pyridine-4-carbaldehyde

• ChemBase ID: 801730
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(cc(ncc1)C1OCCO1)C=O
• Canonical SMILES: O=Cc1ccnc(c1)C1OCCO1
• InChI: InChI=1S/C9H9NO3/c11-6-7-1-2-10-8(5-7)9-12-3-4-13-9/h1-2,5-6,9H,3-4H2
• InChIKey: NBSNTZGONDELPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxolan-2-yl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(1,3-dioxolan-2-yl)pyridine-4-carbaldehyde
• Synonyms: 2-(1,3-DIOXOLAN-2-YL)ISONICOTINALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6081736
• LogD (pH = 7.4): 0.60818607
• Log P: 0.60818624
• Molar Refractivity: 45.5106 cm^3
• Polarizability: 17.542736 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%