1-(2-methoxyphenyl)piperazine hydrobromide

• ChemBase ID: 121695
• Molecular Formular: C11H17BrN2O
• Molecular Mass: 273.16948
• Monoisotopic Mass: 272.05242517
• SMILES: N1(c2c(OC)cccc2)CCNCC1.Br
• Canonical SMILES: COc1ccccc1N1CCNCC1.Br
• InChI: InChI=1S/C11H16N2O.BrH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: QPAHBXFXDDEKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)piperazine hydrobromide
• IUPAC Traditional name: 1-(2-methoxyphenyl)piperazine hydrobromide
• Synonyms: 1-(2-methoxyphenyl)piperazine hydrobromide

Database IDs

• CAS Number: 100939-96-6
• MDL Number: MFCD00450303
• PubChem SID: 162216048
• PubChem CID: 24720997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6008211
• LogD (pH = 7.4): -0.06333706
• Log P: 1.3876901
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 22.153334 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Salt Data: HBr