1-[5-(1,3-dioxolan-2-yl)pyridin-3-yl]ethan-1-one

• ChemBase ID: 801718
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(C)c1cncc(c1)C1OCCO1
• Canonical SMILES: CC(=O)c1cncc(c1)C1OCCO1
• InChI: InChI=1S/C10H11NO3/c1-7(12)8-4-9(6-11-5-8)10-13-2-3-14-10/h4-6,10H,2-3H2,1H3
• InChIKey: RWWUVRSVVLVNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,3-dioxolan-2-yl)pyridin-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(1,3-dioxolan-2-yl)pyridin-3-yl]ethanone
• Synonyms: 1-[5-(1,3-DIOXOLAN-2-YL)PYRIDIN-3-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 15.468654
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29439777
• LogD (pH = 7.4): 0.2963503
• Log P: 0.29637527
• Molar Refractivity: 49.6831 cm^3
• Polarizability: 19.369923 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%