1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride

• ChemBase ID: 167970
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: c1ccc2c(c1N1CCNCC1)OCCO2.Cl
• Canonical SMILES: N1CCN(CC1)c1cccc2c1OCCO2.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12;/h1-3,13H,4-9H2;1H
• InChIKey: JFSOSUNPIXJCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride
• IUPAC Traditional name: eltoprazine hydrochloride
• Synonyms: 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazine Hydrochloride; DU 28853; DU 28893; Eltoprazine Hydrochloride; 1-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazine hydrochloride

Database IDs

• CAS Number: 98224-03-4; 98206-09-8
• PubChem SID: 162262103
• PubChem CID: 3025067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9238118
• LogD (pH = 7.4): -0.37932405
• Log P: 1.0584939
• Molar Refractivity: 62.1994 cm^3
• Polarizability: 23.940533 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - E507500

5-HT1 and 5-HT2C receptor partial agonist that has been shown to reduce 5-HIAA levels in the striatum and exhibits antiaggressive behavior in vivo. A novel drug for the treatment of anxiety as well as other neurological and mental disorders.

REFERENCES

• Miczek et al.: Psychopharmacol.Bull., 25, 399 (1989)
• Schipper et al.: Drug Metabol.Drug Interact., 8, 85 (1989)