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

• ChemBase ID: 289739
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: COc1c(ccnc1)C(=O)C
• Canonical SMILES: COc1cnccc1C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)7-3-4-9-5-8(7)11-2/h3-5H,1-2H3
• InChIKey: GQTWZLYQSMCSSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83431-02-1
• PubChem SID: 180675270
• PubChem CID: 12803987

CALCULATED PROPERTIES

• Acid pKa: 15.336828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1541995
• LogD (pH = 7.4): 0.15553261
• Log P: 0.15554965
• Molar Refractivity: 40.7671 cm^3
• Polarizability: 15.695026 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%