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

• ChemBase ID: 118525
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)NCc2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CNC2=O
• InChI: InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: VVXUPZRABQQCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-methoxy-2,3-dihydroisoindol-1-one
• Synonyms: 5-methoxyisoindolin-1-one; 5-METHOXY-2,3-DIHYDRO-ISOINDOL-1-ONE

Database IDs

• CAS Number: 132680-54-7
• MDL Number: MFCD08437636
• PubChem SID: 162098598
• PubChem CID: 22064719

CALCULATED PROPERTIES

• Acid pKa: 13.363416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6411181
• LogD (pH = 7.4): 0.6411178
• Log P: 0.6411182
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 16.795557 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.016

Product Information

• Purity: 95%; 98%