3-phenyl-1-(quinoxalin-2-yl)propan-1-one

• ChemBase ID: 811034
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: C(=O)(CCc1ccccc1)c1cnc2c(cccc2)n1
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C17H14N2O/c20-17(11-10-13-6-2-1-3-7-13)16-12-18-14-8-4-5-9-15(14)19-16/h1-9,12H,10-11H2
• InChIKey: SPTLQADZHGOUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(quinoxalin-2-yl)propan-1-one
• IUPAC Traditional name: 3-phenyl-1-(quinoxalin-2-yl)propan-1-one
• Synonyms: 3-PHENYL-1-QUINOXALIN-2-YL-PROPAN-1-ONE

Database IDs

• CAS Number: 885275-42-3

CALCULATED PROPERTIES

• Acid pKa: 15.332591
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5214806
• LogD (pH = 7.4): 3.5214846
• Log P: 3.5214846
• Molar Refractivity: 76.8041 cm^3
• Polarizability: 31.297243 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%