2-chloro-1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 251531
• Molecular Formular: C11H15Cl3N2OS
• Molecular Mass: 329.6736
• Monoisotopic Mass: 327.99706715
• SMILES: N1(C(=O)CCl)CCN(Cc2sc(cc2)Cl)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(s1)Cl.Cl
• InChI: InChI=1S/C11H14Cl2N2OS.ClH/c12-7-11(16)15-5-3-14(4-6-15)8-9-1-2-10(13)17-9;/h1-2H,3-8H2;1H
• InChIKey: KIJNXFVOGQVLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-[(5-chlorothien-2-yl)methyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD08444115
• PubChem SID: 164307441
• PubChem CID: 16325511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9326252
• LogD (pH = 7.4): 2.2040858
• Log P: 2.2089224
• Molar Refractivity: 70.5298 cm^3
• Polarizability: 27.725107 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 215°C
• Hydrophobicity(logP): 2.484

Product Information

• Purity: 95%
• Salt Data: HCl