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

• ChemBase ID: 815628
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: C1(=O)NCc2c1c(ccc2)OC
• Canonical SMILES: COc1cccc2c1C(=O)NC2
• InChI: InChI=1S/C9H9NO2/c1-12-7-4-2-3-6-5-10-9(11)8(6)7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: JHEBWQWNBLZBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 7-methoxy-2,3-dihydroisoindol-1-one
• Synonyms: 7-methoxyisoindolin-1-one

Database IDs

• CAS Number: 934389-18-1

CALCULATED PROPERTIES

• Acid pKa: 13.4085655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64111817
• LogD (pH = 7.4): 0.6411178
• Log P: 0.6411182
• Molar Refractivity: 45.0509 cm^3
• Polarizability: 16.798203 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%