1-(4-methoxypyridin-3-yl)ethan-1-one

• ChemBase ID: 815096
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C)c1cnccc1OC
• Canonical SMILES: COc1ccncc1C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-5-9-4-3-8(7)11-2/h3-5H,1-2H3
• InChIKey: NTAMQFNLCLRRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxypyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxypyridin-3-yl)ethanone
• Synonyms: 1-(4-methoxypyridin-3-yl)ethanone

Database IDs

• CAS Number: 191725-82-3

CALCULATED PROPERTIES

• Acid pKa: 15.086201
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08439997
• LogD (pH = 7.4): 0.15116905
• Log P: 0.15554965
• Molar Refractivity: 40.7671 cm^3
• Polarizability: 15.691785 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%