1-(4-methoxyphenyl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 797753
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C14H13NO2/c1-17-13-4-2-12(3-5-13)14(16)10-11-6-8-15-9-7-11/h2-9H,10H2,1H3
• InChIKey: FQOSOMYMMDPZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6576-06-3; 6576/6/3

CALCULATED PROPERTIES

• Acid pKa: 14.085657
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8762192
• LogD (pH = 7.4): 1.988194
• Log P: 1.9898895
• Molar Refractivity: 65.489 cm^3
• Polarizability: 25.272453 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%