1-(2-methoxyphenyl)(2,2,3,3,5,5,6,6-2H8)piperazine hydrochloride

• ChemBase ID: 173125
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: N1(CCNCC1)c1ccccc1OC.Cl
• Canonical SMILES: COc1ccccc1N1CCNCC1.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-5,12H,6-9H2,1H3;1H
• InChIKey: DDMVHGULHRJOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)(2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-methoxyphenyl)(2,2,3,3,5,5,6,6-^2H₈)piperazine hydrochloride
• Synonyms: 1-(2-Methoxyphenyl)piperazine-d8 MonoHydrochloride; 4-(2-Methoxyphenyl)piperazine-d8 Hydrochloride; 1-(2-Methoxyphenyl)piperazine-d8 Hydrochloride

Database IDs

• PubChem SID: 164229035
• PubChem CID: 46782166

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: 22.154652 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M266187

Benzyl and benzyl piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

REFERENCES

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1995).