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

• ChemBase ID: 257682
• Molecular Formular: C9H11BrN2O2
• Molecular Mass: 259.09984
• Monoisotopic Mass: 258.0003896
• SMILES: c1(C(=O)N2CCNCC2)oc(cc1)Br
• Canonical SMILES: O=C(c1ccc(o1)Br)N1CCNCC1
• InChI: InChI=1S/C9H11BrN2O2/c10-8-2-1-7(14-8)9(13)12-5-3-11-4-6-12/h1-2,11H,3-6H2
• InChIKey: UADOQGQGJDYASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromofuran-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-bromofuran-2-carbonyl)piperazine
• Synonyms: 1-(5-bromo-2-furoyl)piperazine

Database IDs

• MDL Number: MFCD08444697
• PubChem SID: 164313592
• PubChem CID: 16228145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0092556
• LogD (pH = 7.4): -0.2953823
• Log P: 0.26466465
• Molar Refractivity: 55.4809 cm^3
• Polarizability: 21.242971 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.873

Product Information

• Purity: 95%