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| Targets |
Benzyl piperazine-1-carboxylate is a synthetic intermediate and protecting group reagent rather than a direct pharmacological agent. As a building block, it does not have specific biological receptors as its primary targets. The piperazine scaffold is a privileged structure in medicinal chemistry, found in many drugs including antipsychotics, antidepressants, and antihistamines. The Cbz (benzyloxycarbonyl) group serves as a protecting group for the piperazine nitrogen during synthesis. The compound is used in the synthesis of serotonin 5-HT6 and dopamine D2 receptor ligands and ¹¹C-labeled imaging agents.
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| ln Vitro |
In vitro, benzyl piperazine-1-carboxylate is used as a biochemical reagent and organic compound for biomedical research. It is used in the synthesis of serotonin 5-HT6 and dopamine D2 receptor ligands. It can also be used for the synthesis of ¹¹C-labeled ligands for imaging the vesicular acetylcholine transporter. It is also used as a sulfonylation reagent for organic synthesis and drug discovery. Cellular assays are typically performed on the final compounds synthesized from this building block. The compound's piperazine scaffold allows for various chemical transformations, making it valuable for drug discovery and radiopharmaceutical synthesis.
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| ln Vivo |
In vivo data for benzyl piperazine-1-carboxylate is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, 5-HT6 and D2 receptor ligands synthesized using this building block have been investigated for their therapeutic potential in neurological and psychiatric disorders. The compound's primary value lies in its use as a synthetic intermediate for preparing various pharmaceuticals and imaging agents. Specific in vivo data for the parent compound is not available.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for benzyl piperazine-1-carboxylate are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in the synthesis of 5-HT6 and D2 receptor ligands and ¹¹C-labeled imaging agents. A typical assay involves using the compound in chemical reactions, such as deprotection or coupling, to prepare final compounds. The compound is dissolved in organic solvents such as DMSO or ethanol. The resulting products can be evaluated for biological activity. Receptor binding assays for 5-HT6 or D2 receptors can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for benzyl piperazine-1-carboxylate derivatives typically evaluate receptor binding or activity. A standard protocol involves culturing cells expressing 5-HT6 or D2 receptors in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations. Receptor activation is assessed by measuring downstream signaling readouts (e.g., cAMP accumulation for 5-HT6, calcium flux for D2). Cell viability is assessed using MTT or similar assays. EC₅₀ or IC₅₀ values are calculated from dose-response curves. For imaging agents, cellular uptake and binding are evaluated using radiolabeled compounds.
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| Animal Protocol |
In vivo animal studies for benzyl piperazine-1-carboxylate are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final 5-HT6 or D2 receptor ligands or imaging agents synthesized using this building block. These studies would evaluate efficacy in disease models, pharmacokinetics, and safety, or imaging properties for PET studies. The compound's primary value lies in its use as a synthetic intermediate.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for benzyl piperazine-1-carboxylate is limited, as it is primarily a research reagent. The compound has a molecular weight of 220.27 g/mol and a molecular formula of C₁₂H₁₆N₂O₂. It is a liquid at room temperature with a density of 1.142 g/mL at 25°C and a boiling point of 158-161°C at 1.4 mmHg. As a piperazine derivative, it may undergo metabolic oxidation and conjugation. The Cbz group is typically cleaved during synthesis and is not present in the final active compounds. Specific ADME data is not available. The compound is stored in a dry, cool place.
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| Toxicity/Toxicokinetics |
Benzyl piperazine-1-carboxylate is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
Benzyl piperazine-1-carboxylate (N-Cbz-piperazine, 1-Z-Piperazine, CAS 31166-44-6) is a biochemical reagent with the molecular formula C₁₂H₁₆N₂O₂. It is used as a synthetic intermediate for serotonin 5-HT6 and dopamine D2 receptor ligands and ¹¹C-labeled imaging agents. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent.
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| Molecular Formula |
C12H16N2O2
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| Molecular Weight |
220.27
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| Exact Mass |
220.121
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| CAS # |
31166-44-6
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| PubChem CID |
643495
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| Appearance |
Colorless to off-white Solid-Liquid Mixture
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
352.4±30.0 °C at 760 mmHg
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| Flash Point |
166.9±24.6 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.547
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| LogP |
1.17
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
16
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| Complexity |
221
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O(CC1C=CC=CC=1)C(N1CCNCC1)=O
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| InChi Key |
CTOUWUYDDUSBQE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2
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| Chemical Name |
benzyl piperazine-1-carboxylate
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.5399 mL | 22.6994 mL | 45.3988 mL | |
| 5 mM | 0.9080 mL | 4.5399 mL | 9.0798 mL | |
| 10 mM | 0.4540 mL | 2.2699 mL | 4.5399 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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