1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}-2-chloroethan-1-one hydrochloride

• ChemBase ID: 251532
• Molecular Formular: C11H15BrCl2N2OS
• Molecular Mass: 374.1246
• Monoisotopic Mass: 371.94655147
• SMILES: N1(C(=O)CCl)CCN(Cc2sc(cc2)Br)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(s1)Br.Cl
• InChI: InChI=1S/C11H14BrClN2OS.ClH/c12-10-2-1-9(17-10)8-14-3-5-15(6-4-14)11(16)7-13;/h1-2H,3-8H2;1H
• InChIKey: HFXZFZXIMGJCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}-2-chloroethan-1-one hydrochloride
• IUPAC Traditional name: 1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}-2-chloroethanone hydrochloride
• Synonyms: 1-[(5-bromothien-2-yl)methyl]-4-(chloroacetyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08692020
• PubChem SID: 164307442
• PubChem CID: 16392021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.210005
• LogD (pH = 7.4): 2.3711355
• Log P: 2.3736303
• Molar Refractivity: 73.3478 cm^3
• Polarizability: 28.701227 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%
• Salt Data: HCl