1-(4-methylphenyl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 292314
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cc1ccc(C(=O)Cc2cccnc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C14H13NO/c1-11-4-6-13(7-5-11)14(16)9-12-3-2-8-15-10-12/h2-8,10H,9H2,1H3
• InChIKey: TWWHAXPVHPJYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylphenyl)-2-(pyridin-3-yl)ethanone
• Synonyms: 2-(Pyridin-3-yl)-1-(p-tolyl)ethanone

Database IDs

• CAS Number: 224040-91-9
• PubChem SID: 180677845
• PubChem CID: 22282368

CALCULATED PROPERTIES

• Acid pKa: 13.18417
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.578753
• LogD (pH = 7.4): 2.6598058
• Log P: 2.6609821
• Molar Refractivity: 64.067 cm^3
• Polarizability: 24.538132 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%