4-methoxy-2,3-dihydro-1H-isoindole

• ChemBase ID: 289511
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: COc1cccc2c1CNC2
• Canonical SMILES: COc1cccc2c1CNC2
• InChI: InChI=1S/C9H11NO/c1-11-9-4-2-3-7-5-10-6-8(7)9/h2-4,10H,5-6H2,1H3
• InChIKey: DCDSDKAYJZLMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 4-methoxy-2,3-dihydro-1H-isoindole
• Synonyms: 4-Methoxyisoindoline

Database IDs

• CAS Number: 127168-73-4
• PubChem SID: 180675042
• PubChem CID: 14795864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.845415
• LogD (pH = 7.4): -0.28831646
• Log P: 1.1251507
• Molar Refractivity: 44.3238 cm^3
• Polarizability: 17.324785 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%