3-[(thiophen-2-yl)methyl]piperazin-2-one

• ChemBase ID: 808569
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C1(=O)C(NCCN1)Cc1sccc1
• Canonical SMILES: O=C1NCCNC1Cc1cccs1
• InChI: InChI=1S/C9H12N2OS/c12-9-8(10-3-4-11-9)6-7-2-1-5-13-7/h1-2,5,8,10H,3-4,6H2,(H,11,12)
• InChIKey: ABRFJKJKAFVQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-(thiophen-2-ylmethyl)piperazin-2-one
• Synonyms: 3-THIOPHEN-2-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.101183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.56167334
• LogD (pH = 7.4): 0.58799094
• Log P: 0.6682853
• Molar Refractivity: 51.6411 cm^3
• Polarizability: 20.208364 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%