1-(5-methoxypyridin-2-yl)ethan-1-one

• ChemBase ID: 802237
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C)c1ncc(cc1)OC
• Canonical SMILES: COc1ccc(nc1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)8-4-3-7(11-2)5-9-8/h3-5H,1-2H3
• InChIKey: JCFAFZULKPYMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methoxypyridin-2-yl)ethanone
• Synonyms: 1-(5-METHOXYPYRIDIN-2-YL)ETHANONE

Database IDs

• CAS Number: 21190-93-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54117185
• LogD (pH = 7.4): 0.5413971
• Log P: 0.54139996
• Molar Refractivity: 40.3951 cm^3
• Polarizability: 15.697652 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.20314

PROPERTIES

Product Information

• Purity: 98%