3-(thiophen-2-yl)piperazin-2-one

• ChemBase ID: 117087
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: C1(C(=O)NCCN1)c1sccc1
• Canonical SMILES: O=C1NCCNC1c1cccs1
• InChI: InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)
• InChIKey: BBACKDMGYMXYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-(thiophen-2-yl)piperazin-2-one
• Synonyms: 3-(2-thienyl)piperazin-2-one; 3-(thiophen-2-yl)piperazin-2-one; 3-THIOPHEN-2-YL-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 86696-86-8
• MDL Number: MFCD00867779
• PubChem SID: 162101955
• PubChem CID: 65649

CALCULATED PROPERTIES

• Acid pKa: 13.8221655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25559852
• LogD (pH = 7.4): 0.36180893
• Log P: 0.37962413
• Molar Refractivity: 46.7757 cm^3
• Polarizability: 18.374338 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Partition Coefficient: -0.237
• Hydrophobicity(logP): 0.406

Product Information

• Purity: 95%; 95+%; 98%