1-[5-(benzyloxy)pyridin-2-yl]ethan-1-one

• ChemBase ID: 802235
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(C)c1ncc(cc1)OCc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cn1)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c1-11(16)14-8-7-13(9-15-14)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: UMNJTLCRUSCDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(benzyloxy)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(benzyloxy)pyridin-2-yl]ethanone
• Synonyms: 1-(5-(BENZYLOXY)PYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 858597-92-9

CALCULATED PROPERTIES

• Acid pKa: 15.194459
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2656581
• LogD (pH = 7.4): 2.2658703
• Log P: 2.2658732
• Molar Refractivity: 65.0077 cm^3
• Polarizability: 25.279501 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%