1-(2-methoxypyridin-4-yl)ethan-1-one

• ChemBase ID: 802242
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-3-4-9-8(5-7)11-2/h3-5H,1-2H3
• InChIKey: BFAGDLUNNOGOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxypyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methoxypyridin-4-yl)ethanone
• Synonyms: 1-(2-METHOXY-4-PYRIDINYL)-ETHANONE

Database IDs

• CAS Number: 764708-20-5

CALCULATED PROPERTIES

• Acid pKa: 15.668972
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7499931
• LogD (pH = 7.4): 0.750007
• Log P: 0.75000715
• Molar Refractivity: 41.0806 cm^3
• Polarizability: 15.696104 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%