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

• ChemBase ID: 293407
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cc1ccc(C(=O)Cc2ccncc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C14H13NO/c1-11-2-4-13(5-3-11)14(16)10-12-6-8-15-9-7-12/h2-9H,10H2,1H3
• InChIKey: XUCKHEMSKSGZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100866-13-5
• PubChem SID: 180678938
• PubChem CID: 11367827

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.5473037
• LogD (pH = 7.4): 2.6592755
• Log P: 2.6609821
• Molar Refractivity: 64.067 cm^3
• Polarizability: 24.537926 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.595256
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 95+%