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

• ChemBase ID: 38329
• Molecular Formular: C17H19BrN2O
• Molecular Mass: 347.24956
• Monoisotopic Mass: 346.06807524
• SMILES: c1(c(cc(cc1)N1CCN(CC1)Cc1ccccc1)Br)O
• Canonical SMILES: Brc1cc(ccc1O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19BrN2O/c18-16-12-15(6-7-17(16)21)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
• InChIKey: OKFVRWIPUPOJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11974208
• PubChem SID: 161001636
• PubChem CID: 46737212

CALCULATED PROPERTIES

• Acid pKa: 8.981969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6284082
• LogD (pH = 7.4): 3.3819358
• Log P: 3.7510445
• Molar Refractivity: 90.753 cm^3
• Polarizability: 34.36145 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false