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

• ChemBase ID: 65010
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(ccc2c(c1)CNC2)OC
• Canonical SMILES: COc1ccc2c(c1)CNC2
• InChI: InChI=1S/C9H11NO/c1-11-9-3-2-7-5-10-6-8(7)4-9/h2-4,10H,5-6H2,1H3
• InChIKey: BNBIUUBEQGUPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 5-methoxy-2,3-dihydro-1H-isoindole
• Synonyms: 5-Methoxyisoindoline

Database IDs

• CAS Number: 127168-88-1
• MDL Number: MFCD06804552
• PubChem SID: 162030749
• PubChem CID: 14795872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9982531
• LogD (pH = 7.4): -0.70863074
• Log P: 1.1251507
• Molar Refractivity: 44.3238 cm^3
• Polarizability: 17.324537 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%