2-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 272073
• Molecular Formular: C11H16Cl2N2OS
• Molecular Mass: 295.22854
• Monoisotopic Mass: 294.0360395
• SMILES: N1(C(=O)CCl)CCN(Cc2cscc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cscc1.Cl
• InChI: InChI=1S/C11H15ClN2OS.ClH/c12-7-11(15)14-4-2-13(3-5-14)8-10-1-6-16-9-10;/h1,6,9H,2-5,7-8H2;1H
• InChIKey: HAWOLUKVJFVABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone hydrochloride
• Synonyms: 2-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18089494
• PubChem SID: 164327983
• PubChem CID: 50988458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5868619
• LogD (pH = 7.4): 1.2838131
• Log P: 1.3064423
• Molar Refractivity: 66.781 cm^3
• Polarizability: 25.738914 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.729

Product Information

• Purity: 95%