1-[6-(1,3-dioxolan-2-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 801726
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C)c1cnc(cc1)C1OCCO1
• Canonical SMILES: CC(=O)c1ccc(nc1)C1OCCO1
• InChI: InChI=1S/C10H11NO3/c1-7(12)8-2-3-9(11-6-8)10-13-4-5-14-10/h2-3,6,10H,4-5H2,1H3
• InChIKey: JBEOMDOIBBZXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(1,3-dioxolan-2-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(1,3-dioxolan-2-yl)pyridin-3-yl]ethanone
• Synonyms: 1-[6-(1,3-DIOXOLAN-2-YL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.528714
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4532836
• LogD (pH = 7.4): 0.4533308
• Log P: 0.4533314
• Molar Refractivity: 49.3294 cm^3
• Polarizability: 19.371685 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%