3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one

• ChemBase ID: 234917
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: N1(C(=O)c2sccc2)C(C(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1cccs1
• InChI: InChI=1S/C10H12N2O2S/c1-7-9(13)11-4-5-12(7)10(14)8-3-2-6-15-8/h2-3,6-7H,4-5H2,1H3,(H,11,13)
• InChIKey: BFJSNMWBQIZNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
• Synonyms: 3-methyl-4-[(thiophen-2-yl)carbonyl]piperazin-2-one

Database IDs

• MDL Number: MFCD09987255
• PubChem SID: 164290827
• PubChem CID: 44116472

CALCULATED PROPERTIES

• Acid pKa: 13.525057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47607568
• LogD (pH = 7.4): 0.47607538
• Log P: 0.47607568
• Molar Refractivity: 57.1481 cm^3
• Polarizability: 21.597078 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%