1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine hydrobromide

• ChemBase ID: 312896
• Molecular Formular: C18H23BrN2S
• Molecular Mass: 379.35762
• Monoisotopic Mass: 378.07653175
• SMILES: c1(ccc(c(c1)C)Sc1ccccc1N1CCNCC1)C.Br
• Canonical SMILES: Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1.Br
• InChI: InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
• InChIKey: VNGRUFUIHGGOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine hydrobromide
• IUPAC Traditional name: vortioxetine hydrobromide
• Synonyms: Vortioxetine (Lu AA21004) hydrobromide

Database IDs

• CAS Number: 960203-27-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7707429
• LogD (pH = 7.4): 3.306266
• Log P: 4.7609534
• Molar Refractivity: 94.0085 cm^3
• Polarizability: 35.843258 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: 5-HT Receptor

Product Information

• Salt Data: Hydrobromide