1-{[5-(3-bromophenyl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 256661
• Molecular Formular: C15H17BrN2S
• Molecular Mass: 337.27788
• Monoisotopic Mass: 336.02958155
• SMILES: c1(sc(cc1)CN1CCNCC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1ccc(s1)CN1CCNCC1
• InChI: InChI=1S/C15H17BrN2S/c16-13-3-1-2-12(10-13)15-5-4-14(19-15)11-18-8-6-17-7-9-18/h1-5,10,17H,6-9,11H2
• InChIKey: HXAXVUDGLWEFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-bromophenyl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[5-(3-bromophenyl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-{[5-(3-bromophenyl)thien-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD11099424
• PubChem SID: 164312571
• PubChem CID: 39869578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44715145
• LogD (pH = 7.4): 1.7979788
• Log P: 3.7042797
• Molar Refractivity: 84.7891 cm^3
• Polarizability: 34.118614 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%