1-(4-bromobenzoyl)-4-methylpiperazine

• ChemBase ID: 270367
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(cc1)Br
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H15BrN2O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
• InChIKey: JNOKTDFRPPBDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00448836
• PubChem SID: 164326277
• PubChem CID: 4464352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52340484
• LogD (pH = 7.4): 1.779828
• Log P: 1.8871105
• Molar Refractivity: 68.6027 cm^3
• Polarizability: 25.939175 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%