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

• ChemBase ID: 287763
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: COc1cc2c(CNC2)cc1.Cl
• Canonical SMILES: COc1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-11-9-3-2-7-5-10-6-8(7)4-9;/h2-4,10H,5-6H2,1H3;1H
• InChIKey: KXUMTVFTWNZMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159822-61-3
• MDL Number: MFCD09997806
• PubChem SID: 180673294
• PubChem CID: 50998827

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

Product Information

• Purity: 95+%