1-(thiophene-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 12814
• Molecular Formular: C9H13ClN2OS
• Molecular Mass: 232.73032
• Monoisotopic Mass: 232.04371173
• SMILES: c1cc(sc1)C(=O)N1CCNCC1.Cl
• Canonical SMILES: O=C(c1cccs1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H12N2OS.ClH/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;/h1-2,7,10H,3-6H2;1H
• InChIKey: UIZZYLXCZZPFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)piperazine hydrochloride
• Synonyms: Piperazin-1-yl-thiophen-2-yl-methanone hydrochloride

Database IDs

• CAS Number: 99580-45-7
• MDL Number: MFCD06801212
• PubChem SID: 160976121
• PubChem CID: 44890744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6257849
• LogD (pH = 7.4): 0.08809874
• Log P: 0.6481913
• Molar Refractivity: 52.5751 cm^3
• Polarizability: 20.0151 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false