4-(4-benzylpiperazin-1-yl)-3-bromobenzaldehyde

• ChemBase ID: 16008
• Molecular Formular: C18H19BrN2O
• Molecular Mass: 359.26026
• Monoisotopic Mass: 358.06807524
• SMILES: C(=O)c1cc(c(cc1)N1CCN(CC1)Cc1ccccc1)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H19BrN2O/c19-17-12-16(14-22)6-7-18(17)21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
• InChIKey: RJQOEOHVLBKVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-3-bromobenzaldehyde
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-3-bromobenzaldehyde
• Synonyms: 4-(4-Benzyl-1-piperazino)-3-bromo-benzaldehyde

Database IDs

• CAS Number: 443777-04-6
• MDL Number: MFCD06656563
• PubChem SID: 160979315
• PubChem CID: 26188766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5567675
• LogD (pH = 7.4): 4.1191907
• Log P: 4.134137
• Molar Refractivity: 95.3561 cm^3
• Polarizability: 35.64555 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%