2-(3-methoxyphenyl)-1-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 804752
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(Cc1cc(ccc1)OC)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)c1cccnc1
• InChI: InChI=1S/C14H13NO2/c1-17-13-6-2-4-11(8-13)9-14(16)12-5-3-7-15-10-12/h2-8,10H,9H2,1H3
• InChIKey: MCTYJNJITLRZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(pyridin-3-yl)ethanone
• Synonyms: 2-(3-METHOXYPHENYL)-1-(3-PYRIDINYL)-ETHANONE

Database IDs

• CAS Number: 40061-25-4

CALCULATED PROPERTIES

• Acid pKa: 13.945613
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9823583
• LogD (pH = 7.4): 1.9897935
• Log P: 1.9898895
• Molar Refractivity: 65.489 cm^3
• Polarizability: 25.27555 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%