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

• ChemBase ID: 284960
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=O)(Cc1ccccc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C13H11NO/c15-13(12-6-8-14-9-7-12)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: SZKXYKRLZRYFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: benzyl-4-pyridyl ketone
• Synonyms: 2-phenyl-1-(pyridin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12153293
• PubChem SID: 180670491
• PubChem CID: 11041704

CALCULATED PROPERTIES

• Acid pKa: 14.222539
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.146237
• LogD (pH = 7.4): 2.147544
• Log P: 2.1475608
• Molar Refractivity: 59.0258 cm^3
• Polarizability: 22.774769 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%