1-(5-bromothiophene-2-carbonyl)piperazine

• ChemBase ID: 44514
• Molecular Formular: C9H11BrN2OS
• Molecular Mass: 275.16544
• Monoisotopic Mass: 273.97754598
• SMILES: c1(C(=O)N2CCNCC2)sc(cc1)Br
• Canonical SMILES: O=C(c1ccc(s1)Br)N1CCNCC1
• InChI: InChI=1S/C9H11BrN2OS/c10-8-2-1-7(14-8)9(13)12-5-3-11-4-6-12/h1-2,11H,3-6H2
• InChIKey: PWWQPDAPTAWRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-bromothiophene-2-carbonyl)piperazine
• Synonyms: (5-Bromo-2-thienyl)(piperazino)methanone

Database IDs

• MDL Number: MFCD08310617
• PubChem SID: 162049277
• PubChem CID: 11780750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69103634
• LogD (pH = 7.4): 1.0228473
• Log P: 1.5829399
• Molar Refractivity: 59.3578 cm^3
• Polarizability: 22.975069 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 87 °C; 86-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%