1-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}piperazine dihydrochloride

• ChemBase ID: 254844
• Molecular Formular: C15H19Cl3N2S
• Molecular Mass: 365.74876
• Monoisotopic Mass: 364.03345266
• SMILES: s1c(ccc1CN1CCNCC1)c1ccc(cc1)Cl.Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(s1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C15H17ClN2S.2ClH/c16-13-3-1-12(2-4-13)15-6-5-14(19-15)11-18-9-7-17-8-10-18;;/h1-6,17H,7-11H2;2*1H
• InChIKey: QOZBMFIEAVSEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[5-(4-chlorophenyl)thiophen-2-yl]methyl}piperazine dihydrochloride
• Synonyms: 1-{[5-(4-chlorophenyl)thien-2-yl]methyl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD09863398
• PubChem SID: 164310754
• PubChem CID: 42947815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2788333
• LogD (pH = 7.4): 1.6302259
• Log P: 3.5395718
• Molar Refractivity: 81.9711 cm^3
• Polarizability: 33.337914 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 4.34

Product Information

• Purity: 95%