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

• ChemBase ID: 54209
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cnc(cc1OC)C(=O)C
• Canonical SMILES: COc1ccnc(c1)C(=O)C
• InChI: InChI=1S/C8H9NO2/c1-6(10)8-5-7(11-2)3-4-9-8/h3-5H,1-2H3
• InChIKey: VYESAHFYMWMHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxypyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxypyridin-2-yl)ethanone
• Synonyms: 1-(4-Methoxy-pyridin-2-yl)-ethanone

Database IDs

• CAS Number: 59576-28-2
• MDL Number: MFCD10697664
• PubChem SID: 162058972
• PubChem CID: 21816816

CALCULATED PROPERTIES

• Acid pKa: 14.837172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52195656
• LogD (pH = 7.4): 0.54114926
• Log P: 0.54139996
• Molar Refractivity: 40.3951 cm^3
• Polarizability: 15.694882 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%