5-hydroxy-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 288930
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Oc1cc2c(cc1)C(=O)NC2
• Canonical SMILES: Oc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-9-8(7)11/h1-3,10H,4H2,(H,9,11)
• InChIKey: NLNNRNIJRFYGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-hydroxy-2,3-dihydroisoindol-1-one
• Synonyms: 5-Hydroxyisoindolin-1-one; 1H-ISOINDOL-1-ONE, 2,3-DIHYDRO-5-HYDROXY-

Database IDs

• CAS Number: 252061-66-8
• MDL Number: MFCD10000830
• PubChem SID: 180674461
• PubChem CID: 22594207

CALCULATED PROPERTIES

• Acid pKa: 8.37871
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49465394
• LogD (pH = 7.4): 0.45214942
• Log P: 0.49522415
• Molar Refractivity: 40.5686 cm^3
• Polarizability: 14.89247 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%