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

• ChemBase ID: 254782
• Molecular Formular: C15H17ClN2S
• Molecular Mass: 292.82688
• Monoisotopic Mass: 292.08009723
• SMILES: c1(sc(cc1)CN1CCNCC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C15H17ClN2S/c16-14-4-2-1-3-13(14)15-6-5-12(19-15)11-18-9-7-17-8-10-18/h1-6,17H,7-11H2
• InChIKey: UHAWGGVIXJROMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863375
• PubChem SID: 164310692
• PubChem CID: 28818948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30089244
• LogD (pH = 7.4): 1.6484694
• Log P: 3.5395718
• Molar Refractivity: 81.9711 cm^3
• Polarizability: 33.351772 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.09

Product Information

• Purity: 95%