2-chloro-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 247798
• Molecular Formular: C11H13ClN2O2S
• Molecular Mass: 272.75112
• Monoisotopic Mass: 272.03862635
• SMILES: C(=O)(N1CCN(C(=O)CCl)CC1)c1sccc1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C11H13ClN2O2S/c12-8-10(15)13-3-5-14(6-4-13)11(16)9-2-1-7-17-9/h1-2,7H,3-6,8H2
• InChIKey: FJIUKBLQTRCQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-(thien-2-ylcarbonyl)piperazine

Database IDs

• MDL Number: MFCD06655476
• PubChem SID: 164303708
• PubChem CID: 2560621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79547733
• LogD (pH = 7.4): 0.79547733
• Log P: 0.79547733
• Molar Refractivity: 66.8942 cm^3
• Polarizability: 25.320442 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%