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

• ChemBase ID: 816242
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(=O)(Cc1ccccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C13H11NO/c15-13(12-7-4-8-14-10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
• InChIKey: GVEQCFMNUYFHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-(pyridin-3-yl)ethanone
• Synonyms: 2-PHENYL-1-PYRIDIN-3-YL-ETHANONE

Database IDs

• CAS Number: 14627-92-0

CALCULATED PROPERTIES

• Acid pKa: 13.880241
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1400294
• LogD (pH = 7.4): 2.1474648
• Log P: 2.1475608
• Molar Refractivity: 59.0258 cm^3
• Polarizability: 22.774744 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%