6-(benzyloxy)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 810892
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C1(=O)Cc2ccc(cc2N1)OCc1ccccc1
• Canonical SMILES: O=C1Cc2c(N1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-15-8-12-6-7-13(9-14(12)16-15)18-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,16,17)
• InChIKey: MZWXDZCHYCAVBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1,3-dihydroindol-2-one
• Synonyms: 6-BENZYLOXY-1,3-DIHYDRO-INDOL-2-ONE

Database IDs

• CAS Number: 458526-08-4

CALCULATED PROPERTIES

• Acid pKa: 12.07312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.638852
• LogD (pH = 7.4): 2.6388428
• Log P: 2.6388521
• Molar Refractivity: 70.6607 cm^3
• Polarizability: 26.582956 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%