1-(thiophene-3-carbonyl)piperazine

• ChemBase ID: 261165
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=O)(c1cscc1)N1CCNCC1
• Canonical SMILES: O=C(c1cscc1)N1CCNCC1
• InChI: InChI=1S/C9H12N2OS/c12-9(8-1-6-13-7-8)11-4-2-10-3-5-11/h1,6-7,10H,2-5H2
• InChIKey: GOTAZYHBTVLKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(thiophene-3-carbonyl)piperazine
• Synonyms: 1-(thiophen-3-ylcarbonyl)piperazine

Database IDs

• MDL Number: MFCD08444712
• PubChem SID: 164317075
• PubChem CID: 12289911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7582592
• LogD (pH = 7.4): -0.04436906
• Log P: 0.51575184
• Molar Refractivity: 52.791 cm^3
• Polarizability: 20.009712 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%