2-(piperazin-1-yl)phenol dihydrobromide

• ChemBase ID: 91251
• Molecular Formular: C10H16Br2N2O
• Molecular Mass: 340.05484
• Monoisotopic Mass: 337.96293714
• SMILES: N1(c2ccccc2O)CCNCC1.Br.Br
• Canonical SMILES: Oc1ccccc1N1CCNCC1.Br.Br
• InChI: InChI=1S/C10H14N2O.2BrH/c13-10-4-2-1-3-9(10)12-7-5-11-6-8-12;;/h1-4,11,13H,5-8H2;2*1H
• InChIKey: YWZWSACJABVWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)phenol dihydrobromide
• IUPAC Traditional name: 2-(piperazin-1-yl)phenol dihydrobromide
• Synonyms: 1-(2-Hydroxyphenyl)piperazine dihydrobromide 98%

Database IDs

• CAS Number: 58260-69-8
• MDL Number: MFCD00040814
• PubChem SID: 162077955
• PubChem CID: 3017100

CALCULATED PROPERTIES

• Acid pKa: 10.219043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.747342
• LogD (pH = 7.4): -0.211269
• Log P: 1.000945
• Molar Refractivity: 53.2229 cm^3
• Polarizability: 20.236729 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260°C

Safety Information

• Storage Warning: Irritant