2-(2-bromoethyl)-2,3-dihydro-1H-isoindole hydrobromide

• ChemBase ID: 286261
• Molecular Formular: C10H13Br2N
• Molecular Mass: 307.02492
• Monoisotopic Mass: 304.94147342
• SMILES: N1(Cc2c(C1)cccc2)CCBr.Br
• Canonical SMILES: BrCCN1Cc2c(C1)cccc2.Br
• InChI: InChI=1S/C10H12BrN.BrH/c11-5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2;1H
• InChIKey: TXTBRBZTEUQABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-2,3-dihydro-1H-isoindole hydrobromide
• IUPAC Traditional name: 2-(2-bromoethyl)-1,3-dihydroisoindole hydrobromide
• Synonyms: 2-(2-bromoethyl)-2,3-dihydro-1H-isoindole hydrobromide

Database IDs

• MDL Number: MFCD21602751
• PubChem SID: 180671792
• PubChem CID: 73994835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.425457
• LogD (pH = 7.4): 2.4578323
• Log P: 2.515855
• Molar Refractivity: 55.4821 cm^3
• Polarizability: 21.095793 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%