2-benzyl-5-bromo-2,3-dihydro-1H-isoindole hydrochloride

• ChemBase ID: 65008
• Molecular Formular: C15H15BrClN
• Molecular Mass: 324.6433
• Monoisotopic Mass: 323.00763917
• SMILES: c1cc(cc2c1CN(C2)Cc1ccccc1)Br.Cl
• Canonical SMILES: Brc1ccc2c(c1)CN(C2)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H14BrN.ClH/c16-15-7-6-13-10-17(11-14(13)8-15)9-12-4-2-1-3-5-12;/h1-8H,9-11H2;1H
• InChIKey: WZYCLORMOXDGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-bromo-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 2-benzyl-5-bromo-1,3-dihydroisoindole hydrochloride
• Synonyms: 2-Benzyl-5-bromoisoindoline hydrochloride

Database IDs

• CAS Number: 1187830-70-1
• MDL Number: MFCD12400788
• PubChem SID: 162030747
• PubChem CID: 56776979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.23499
• LogD (pH = 7.4): 4.120343
• Log P: 4.159096
• Molar Refractivity: 75.3907 cm^3
• Polarizability: 28.891344 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%