1-(3-methoxypyridin-2-yl)ethan-1-one

• ChemBase ID: 291907
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: COc1cccnc1C(=O)C
• Canonical SMILES: COc1cccnc1C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)8-7(11-2)4-3-5-9-8/h3-5H,1-2H3
• InChIKey: IGYMEVBVNSGNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methoxypyridin-2-yl)ethanone
• Synonyms: 1-(3-Methoxypyridin-2-yl)ethanone

Database IDs

• CAS Number: 379227-03-9
• MDL Number: MFCD18256469
• PubChem SID: 180677438
• PubChem CID: 21946056

CALCULATED PROPERTIES

• Acid pKa: 14.536074
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.54063416
• LogD (pH = 7.4): 0.5413903
• Log P: 0.54139996
• Molar Refractivity: 40.3951 cm^3
• Polarizability: 15.6996355 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%