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

• ChemBase ID: 286981
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: O=C1NCc2c1cc(OC)cc2
• Canonical SMILES: COc1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C9H9NO2/c1-12-7-3-2-6-5-10-9(11)8(6)4-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: JHEFFTKSFOORGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-methoxy-2,3-dihydroisoindol-1-one
• Synonyms: 6-Methoxyisoindolin-1-one

Database IDs

• CAS Number: 132680-54-7
• PubChem SID: 180672512
• PubChem CID: 14005623

CALCULATED PROPERTIES

• Acid pKa: 13.966588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64111817
• LogD (pH = 7.4): 0.6411181
• Log P: 0.6411182
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 16.79614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%