1-benzyl(2,2,3,3,5,5,6,6-2H8)piperazine

• ChemBase ID: 161904
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(CCNCC1)Cc1ccccc1
• Canonical SMILES: N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
• InChIKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• IUPAC Traditional name: 1-benzyl(2,2,3,3,5,5,6,6-^2H₈)piperazine
• Synonyms: 1-(Phenylmethyl)piperazine-d8 Hydrochloride; 1-Benzylpiperazine-d8 Dihydrochloride; N-Benzylpiperazine-d8 Dihydrochloride

Database IDs

• PubChem SID: 162256039
• PubChem CID: 46780782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9155949
• LogD (pH = 7.4): -0.56014395
• Log P: 1.3787142
• Molar Refractivity: 55.3561 cm^3
• Polarizability: 21.906359 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 234-236°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - B288612

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

REFERENCES

• Bannwarth, W., et al.: Bioorg. Med. Chem., Lett., 6, 1525 (1996)
• Greenwald, R., et al.: J. Med. Chem., 43, 475 (1996)
• Wills, A., et al.: Curr. Opin. Chem. Biol., 7, 346 (1996)
• Heidler, P., et al.: Bioorg. Med. Chem., 13, 585 (1996)