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

• ChemBase ID: 288675
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Oc1cccc2c1CNC2=O
• Canonical SMILES: O=C1NCc2c1cccc2O
• InChI: InChI=1S/C8H7NO2/c10-7-3-1-2-5-6(7)4-9-8(5)11/h1-3,10H,4H2,(H,9,11)
• InChIKey: TUPNRRNEGMKIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 4-hydroxy-2,3-dihydroisoindol-1-one
• Synonyms: 4-Hydroxy-2,3-dihydroisoindol-1-one; 2,3-DIHYDRO-4-HYDROXY-1H-ISOINDOL-1-ONE

Database IDs

• CAS Number: 366453-21-6
• MDL Number: MFCD10000829
• PubChem SID: 180674206
• PubChem CID: 11506479

CALCULATED PROPERTIES

• Acid pKa: 8.528876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49482068
• LogD (pH = 7.4): 0.4643082
• Log P: 0.49522415
• Molar Refractivity: 40.5686 cm^3
• Polarizability: 14.893294 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%