1-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 50271
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=O)(c1sccc1)N1CCNCC1
• Canonical SMILES: O=C(c1cccs1)N1CCNCC1
• InChI: InChI=1S/C9H12N2OS/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
• InChIKey: KUKGMDPEGDZCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)piperazine
• Synonyms: 1-Piperazinyl(2-thienyl)methanone; 1-(thien-2-ylcarbonyl)piperazine; 1-(2-thienylcarbonyl)piperazine

Database IDs

• CAS Number: 52063-83-9
• MDL Number: MFCD01807000
• PubChem SID: 162055034
• PubChem CID: 797562

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

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 0.534

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%