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

• ChemBase ID: 285084
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: C(=O)(Cc1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C14H13NO/c1-11-5-7-12(8-6-11)14(16)10-13-4-2-3-9-15-13/h2-9H,10H2,1H3
• InChIKey: GSDQHQGFZHVAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72076-59-6
• MDL Number: MFCD11188614
• PubChem SID: 180670615
• PubChem CID: 20316388

CALCULATED PROPERTIES

• Acid pKa: 12.405948
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0177093
• LogD (pH = 7.4): 3.046403
• Log P: 3.0468326
• Molar Refractivity: 63.695 cm^3
• Polarizability: 24.538733 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.351

Product Information

• Purity: 95%; 95+%