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

• ChemBase ID: 255261
• Molecular Formular: C15H17BrN2S
• Molecular Mass: 337.27788
• Monoisotopic Mass: 336.02958155
• SMILES: s1c(ccc1CN1CCNCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C15H17BrN2S/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
• InChIKey: XKPVNORDQKPEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971506
• PubChem SID: 164311171
• PubChem CID: 42951112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44256717
• LogD (pH = 7.4): 1.7941083
• Log P: 3.7042797
• Molar Refractivity: 84.7891 cm^3
• Polarizability: 34.117676 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.49

Product Information

• Purity: 95%