1-[2-(1,3-dioxolan-2-yl)pyridin-4-yl]ethan-1-one

• ChemBase ID: 801731
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C)c1cc(ncc1)C1OCCO1
• Canonical SMILES: CC(=O)c1ccnc(c1)C1OCCO1
• InChI: InChI=1S/C10H11NO3/c1-7(12)8-2-3-11-9(6-8)10-13-4-5-14-10/h2-3,6,10H,4-5H2,1H3
• InChIKey: XNGGQEKAIFGAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-dioxolan-2-yl)pyridin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(1,3-dioxolan-2-yl)pyridin-4-yl]ethanone
• Synonyms: 1-[2-(1,3-DIOXOLAN-2-YL)PYRIDIN-4-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.718883
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45332113
• LogD (pH = 7.4): 0.45333126
• Log P: 0.4533314
• Molar Refractivity: 49.3294 cm^3
• Polarizability: 19.371704 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%