2-(4-benzylpiperazin-1-yl)-4-bromobenzaldehyde

• ChemBase ID: 15998
• Molecular Formular: C18H19BrN2O
• Molecular Mass: 359.26026
• Monoisotopic Mass: 358.06807524
• SMILES: C(=O)c1c(cc(cc1)Br)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1N1CCN(CC1)Cc1ccccc1)Br
• InChI: InChI=1S/C18H19BrN2O/c19-17-7-6-16(14-22)18(12-17)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: VTKCZXGNQJYGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-4-bromobenzaldehyde
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-4-bromobenzaldehyde
• Synonyms: 2-(4-Benzyl-1-piperazino)-4-bromo-benzaldehyde

Database IDs

• MDL Number: MFCD06656551
• PubChem SID: 160979305
• PubChem CID: 26188744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4761956
• LogD (pH = 7.4): 3.9387918
• Log P: 4.134137
• Molar Refractivity: 95.3561 cm^3
• Polarizability: 35.642334 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%