2-methoxy-1-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 307927
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1ncccc1)COC
• Canonical SMILES: COCC(=O)c1ccccn1
• InChI: InChI=1S/C8H9NO2/c1-11-6-8(10)7-4-2-3-5-9-7/h2-5H,6H2,1H3
• InChIKey: STFOOBKKZQROQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(pyridin-2-yl)ethanone
• Synonyms: 2-methoxy-1-pyridin-2-ylethanone

Database IDs

• CAS Number: 105729-06-4
• MDL Number: MFCD09864437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.524621
• LogD (pH = 7.4): 0.52494556
• Log P: 0.52494967
• Molar Refractivity: 40.3853 cm^3
• Polarizability: 15.711044 Å^3
• Polar Surface Area: 39.19 Å^2