4-benzyl-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 287944
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: O=C1CN(Cc2ccccc2)c2c(N1)cccc2
• Canonical SMILES: O=C1CN(Cc2ccccc2)c2c(N1)cccc2
• InChI: InChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
• InChIKey: BSCQZYGHGGBKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 4-benzyl-1,3-dihydroquinoxalin-2-one
• Synonyms: 4-Benzyl-1,3-dihydroquinoxalin-2-one

Database IDs

• CAS Number: 106595-91-9
• MDL Number: MFCD02641650
• PubChem SID: 180673475
• PubChem CID: 759495

CALCULATED PROPERTIES

• Acid pKa: 13.173144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7448022
• LogD (pH = 7.4): 2.7448015
• Log P: 2.7448022
• Molar Refractivity: 73.4031 cm^3
• Polarizability: 27.059107 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%