1-(4-bromobenzoyl)piperazine

• ChemBase ID: 267714
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)N1CCNCC1
• InChI: InChI=1S/C11H13BrN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
• InChIKey: WLJZWLGUPJDGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzoyl)piperazine
• IUPAC Traditional name: 1-(4-bromobenzoyl)piperazine
• Synonyms: 1-[(4-bromophenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD09037861
• PubChem SID: 164323624
• PubChem CID: 11277209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76994884
• LogD (pH = 7.4): 0.9439414
• Log P: 1.5040625
• Molar Refractivity: 63.308 cm^3
• Polarizability: 24.11877 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%