4-(5-chlorothiophene-2-carbonyl)-3-methylpiperazin-2-one

• ChemBase ID: 286604
• Molecular Formular: C10H11ClN2O2S
• Molecular Mass: 258.72454
• Monoisotopic Mass: 258.02297628
• SMILES: N1(C(=O)c2sc(cc2)Cl)C(C(=O)NCC1)C
• Canonical SMILES: CC1N(CCNC1=O)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C10H11ClN2O2S/c1-6-9(14)12-4-5-13(6)10(15)7-2-3-8(11)16-7/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: FJHHLFWEESHSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophene-2-carbonyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-(5-chlorothiophene-2-carbonyl)-3-methylpiperazin-2-one
• Synonyms: 4-[(5-chlorothiophen-2-yl)carbonyl]-3-methylpiperazin-2-one

Database IDs

• MDL Number: MFCD09987264
• PubChem SID: 180672135
• PubChem CID: 44116482

CALCULATED PROPERTIES

• Acid pKa: 12.52969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2461163
• LogD (pH = 7.4): 1.2461134
• Log P: 1.2461163
• Molar Refractivity: 61.1128 cm^3
• Polarizability: 23.601086 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%