2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride

• ChemBase ID: 256189
• Molecular Formular: C10H15ClN2OS
• Molecular Mass: 246.7569
• Monoisotopic Mass: 246.05936179
• SMILES: C(=O)(c1sccc1)CN1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccs1)CN1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2OS.ClH/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12;/h1-2,7,11H,3-6,8H2;1H
• InChIKey: NQBWWFJPSFBRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(thiophen-2-yl)ethanone hydrochloride
• Synonyms: 2-piperazin-1-yl-1-thien-2-ylethanone hydrochloride

Database IDs

• MDL Number: MFCD10686797
• PubChem SID: 164312099
• PubChem CID: 43810618

CALCULATED PROPERTIES

• Acid pKa: 15.887021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2890673
• LogD (pH = 7.4): -0.909074
• Log P: 0.79934484
• Molar Refractivity: 57.5351 cm^3
• Polarizability: 22.424006 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.949

Product Information

• Purity: 95%