2-(3,4-dichlorophenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229712
• Molecular Formular: C14H11BrCl2N2
• Molecular Mass: 358.06054
• Monoisotopic Mass: 355.94826572
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(c(cc1)Cl)Cl.Br
• Canonical SMILES: Clc1ccc(cc1Cl)N1Cc2c(C1=N)cccc2.Br
• InChI: InChI=1S/C14H10Cl2N2.BrH/c15-12-6-5-10(7-13(12)16)18-8-9-3-1-2-4-11(9)14(18)17;/h1-7,17H,8H2;1H
• InChIKey: XKWHWWKZXRLUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-(3,4-dichlorophenyl)isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD06809761
• PubChem SID: 164285622
• PubChem CID: 20847975

CALCULATED PROPERTIES

• Acid pKa: 14.3723545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8063705
• LogD (pH = 7.4): 4.0822916
• Log P: 4.2080417
• Molar Refractivity: 86.4625 cm^3
• Polarizability: 28.474108 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr