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

• ChemBase ID: 801704
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: n1c(cc(cc1)C1OCCO1)C=O
• Canonical SMILES: O=Cc1nccc(c1)C1OCCO1
• InChI: InChI=1S/C9H9NO3/c11-6-8-5-7(1-2-10-8)9-12-3-4-13-9/h1-2,5-6,9H,3-4H2
• InChIKey: LPPKIOBPMANXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1228842
• LogD (pH = 7.4): 1.1257367
• Log P: 1.1257732
• Molar Refractivity: 45.4791 cm^3
• Polarizability: 17.545008 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%