4-(piperazin-1-yl)phenol dihydrobromide

• ChemBase ID: 100966
• Molecular Formular: C10H16Br2N2O
• Molecular Mass: 340.05484
• Monoisotopic Mass: 337.96293714
• SMILES: N1(c2ccc(cc2)O)CCNCC1.Br.Br
• Canonical SMILES: Oc1ccc(cc1)N1CCNCC1.Br.Br
• InChI: InChI=1S/C10H14N2O.2BrH/c13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;;/h1-4,11,13H,5-8H2;2*1H
• InChIKey: IRGIAGAHMWSRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)phenol dihydrobromide
• IUPAC Traditional name: 4-(piperazin-1-yl)phenol dihydrobromide
• Synonyms: 4-piperazinophenol dihydrobromide

Database IDs

• CAS Number: 38869-37-3
• MDL Number: MFCD00040816
• PubChem SID: 162086700
• PubChem CID: 2723591

CALCULATED PROPERTIES

• Molar Refractivity: 53.2229 cm^3
• Polarizability: 20.234575 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.3171215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7720954
• LogD (pH = 7.4): -0.26652226
• Log P: 1.0325403

PROPERTIES

Product Information

• Purity: 97%