4-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 813284
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: O=C1Cc2c(cccc2N1)O
• Canonical SMILES: O=C1Nc2c(C1)c(O)ccc2
• InChI: InChI=1S/C8H7NO2/c10-7-3-1-2-6-5(7)4-8(11)9-6/h1-3,10H,4H2,(H,9,11)
• InChIKey: FTJQLPXJRKHATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 4-HYDROXYOXINDOLE

Database IDs

• CAS Number: 13402-55-6

CALCULATED PROPERTIES

• Acid pKa: 8.990262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7683453
• LogD (pH = 7.4): 0.75753933
• Log P: 0.7684849
• Molar Refractivity: 41.5658 cm^3
• Polarizability: 15.093353 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%