2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 251455
• Molecular Formular: C11H16Cl2N2OS
• Molecular Mass: 295.22854
• Monoisotopic Mass: 294.0360395
• SMILES: N1(C(=O)CCl)CCN(Cc2sccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cccs1.Cl
• InChI: InChI=1S/C11H15ClN2OS.ClH/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10;/h1-2,7H,3-6,8-9H2;1H
• InChIKey: MPVCJQMGKVGDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(thien-2-ylmethyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD07838434
• PubChem SID: 164307365
• PubChem CID: 16276627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52294517
• LogD (pH = 7.4): 1.4009159
• Log P: 1.4388816
• Molar Refractivity: 66.5651 cm^3
• Polarizability: 25.741451 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%
• Salt Data: HCl