1-benzylpiperazine

• ChemBase ID: 69834
• 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-benzylpiperazine
• IUPAC Traditional name: benzylpiperazine
• Synonyms: Benzylpiperazine; 1-(Phenylmethyl)piperazine Hydrochloride; 1-Benzylpiperazine Dihydrochloride; BZP; N-Benzylpiperazine Dihydrochloride; 1-Benzylpiperazine; 1-Benzylpiperazine; 1-苄基哌嗪

Database IDs

• CAS Number: 5321-63-1; 2759-28-6; 860027-50-5
• EC Number: 220-423-6
• MDL Number: MFCD00005967
• Beilstein Number: 141624
• PubChem SID: 24848234; 162035559
• PubChem CID: 75994
• CHEMBL: 113600
• Chemspider ID: 68493
• Wikipedia Title: Benzylpiperazine

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: 21.906347 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 17-20 °C; 235-237°C (dec.)
• Flash Point: 123 °C; 253.4 °F
• Density: 1.014 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.547; n20/D 1.547(lit.)

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer
• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2
• Drug Control: USDEA Schedule I

Pharmacology Properties

• Admin Routes: Oral, intravenous, insufflation
• Bioavailability: Unknown
• Excretion: Renal
• Half Life: 5.5 Hours
• Metabolism: Hepatic
• Legal Status: Class C in New Zealand. Legal in some countries; POM (UK); Schedule I (US); Schedule III (Canada)
• Gene Information: rat ... Htr2a(29595), Htr2c(25187)

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - 13815

Other Notes
Sales restrictions may apply

Toronto Research Chemicals - B288610

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)