3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride

• ChemBase ID: 63001
• Molecular Formular: C15H17ClN2OS
• Molecular Mass: 308.82628
• Monoisotopic Mass: 308.07501185
• SMILES: C1(=O)C(NCCN1)Cc1ccc(c2sccc2)cc1.Cl
• Canonical SMILES: O=C1NCCNC1Cc1ccc(cc1)c1cccs1.Cl
• InChI: InChI=1S/C15H16N2OS.ClH/c18-15-13(16-7-8-17-15)10-11-3-5-12(6-4-11)14-2-1-9-19-14;/h1-6,9,13,16H,7-8,10H2,(H,17,18);1H
• InChIKey: ZRURTYWPWUIKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride
• IUPAC Traditional name: 3-{[4-(thiophen-2-yl)phenyl]methyl}piperazin-2-one hydrochloride
• Synonyms: 3-(4-Thiophen-2-yl-benzyl)-piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21606240
• PubChem SID: 162028740
• PubChem CID: 71298960

CALCULATED PROPERTIES

• Acid pKa: 14.301872
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82257885
• LogD (pH = 7.4): 2.0734465
• Log P: 2.1797774
• Molar Refractivity: 76.6669 cm^3
• Polarizability: 31.153122 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false