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| Other Sizes |
| Targets |
(S)-1-Boc-3-methylpiperazine serves as a chiral building block for synthesizing compounds that target various pharmacological targets. The compound itself is not a drug but a precursor for molecules targeting CCR5 (a chemokine receptor involved in HIV-1 entry), opioid receptors (involved in pain and addiction pathways), growth hormone secretagogue receptors (involved in metabolism and obesity), and fatty acid oxidation enzymes. The piperazine scaffold is a privileged structure in medicinal chemistry, capable of engaging in hydrogen bonding and electrostatic interactions with target proteins. The chiral center at the 3-position provides stereochemical control essential for target selectivity. The Boc-protected amine allows for selective deprotection and further functionalization.
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| ln Vitro |
In vitro activity of (S)-1-Boc-3-methylpiperazine as a standalone compound is not typically evaluated, as its primary role is as a synthetic intermediate. The compound's biological activity would be assessed through the final drug molecules synthesized from this building block. Derivatives synthesized from this chiral piperazine have demonstrated activity as CCR5 antagonists for anti-HIV-1 applications, opioid receptor antagonists, growth hormone secretagogue receptor antagonists for obesity treatment, and fatty acid oxidation inhibitors. These activities are typically evaluated using cell-based assays with appropriate target cell lines or membrane preparations.
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| ln Vivo |
In vivo activity data for (S)-1-Boc-3-methylpiperazine itself are not available, as the compound is not intended for direct administration as a therapeutic agent. However, drug candidates synthesized from this chiral building block have been evaluated in animal models for various indications including HIV-1 infection, pain management, obesity, and metabolic disorders. These studies would typically involve administration of the final drug candidates via appropriate routes to rodent or other animal models, with assessment of efficacy endpoints specific to each therapeutic area. The compound's role in drug discovery is to enable the synthesis of such pharmacologically active chiral molecules.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for (S)-1-Boc-3-methylpiperazine are not standard, as the compound is a chemical reagent rather than a drug candidate. If evaluated, typical binding assays for CCR5 antagonists would involve radioligand displacement using membrane preparations from cells expressing CCR5. For opioid receptor antagonists, similar binding assays with appropriate radioligands and receptor-expressing membranes would be used. For enzyme inhibition studies related to fatty acid oxidation, purified enzymes would be incubated with test compounds. However, such studies are performed on the final pharmaceutical compounds derived from this building block rather than on the intermediate itself.
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| Cell Assay |
Cell-based in vitro experiments using (S)-1-Boc-3-methylpiperazine are not typically performed, as the compound is a research chemical and synthetic intermediate. When used in cell biology research, the compound might be incorporated into larger molecules that are then tested on cultured cell lines. For CCR5 antagonist development, typical cell-based assays would use HIV-1 infection models or chemotaxis assays with CCR5-expressing cells. For opioid receptor studies, receptor activation assays using second messenger measurements would be employed. Standard cell culture protocols would be followed with appropriate safety precautions.
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| Animal Protocol |
In vivo animal studies are not conducted with (S)-1-Boc-3-methylpiperazine itself, as it is a chemical reagent rather than a therapeutic agent. The compound is utilized in the synthesis of drug candidates that may subsequently be evaluated in animal models. For anti-HIV-1 applications, appropriate viral infection models would be used. For obesity treatment, diet-induced obesity models in rodents would be employed with assessment of weight loss, metabolic parameters, and food intake. For pain management, various nociceptive and neuropathic pain models would be used. All animal studies must be conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (S)-1-Boc-3-methylpiperazine have not been characterized, as the compound is a chemical reagent for research use. As a small molecule with molecular weight 200.28 g/mol, it would be expected to have moderate aqueous solubility. The Boc-protected amine would be cleaved under acidic conditions or by esterases, yielding the free piperazine. The compound's LogP is estimated to be around 1.0–1.5, indicating moderate hydrophilicity. However, these properties are not studied for the compound itself, as it is not developed as a pharmaceutical. For drug discovery applications, the pharmacokinetic profile would be optimized at the final drug candidate stage. The compound has a melting point of 42.0–46.0°C.
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| Toxicity/Toxicokinetics |
Toxicological data for (S)-1-Boc-3-methylpiperazine are limited, as the compound is handled as a research chemical in laboratory environments. Standard safety precautions should be followed, including the use of appropriate personal protective equipment such as gloves, goggles, and lab coats. The compound may cause irritation to skin, eyes, and respiratory tract upon exposure. Inhalation of dust should be avoided, and adequate ventilation should be ensured. In case of contact, affected areas should be rinsed with plenty of water. The compound should be stored in a cool, dry place away from strong oxidizing agents and light. Comprehensive toxicological studies have not been reported for this compound.
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| Additional Infomation |
(S)-1-Boc-3-methylpiperazine is a chemical research tool and chiral synthetic intermediate rather than an approved pharmaceutical drug. Its primary applications are in medicinal chemistry and drug discovery, where it serves as a key chiral building block for synthesizing various biologically active molecules. The compound is a precursor for CCR5 antagonists with anti-HIV-1 activity, opioid receptor antagonists, human growth hormone secretagogue receptor antagonists for obesity treatment, and fatty acid oxidation inhibitors. The piperazine scaffold is a privileged structure in drug discovery, and the chiral center provides stereochemical control essential for target selectivity. No clinical trials or regulatory approvals have been documented for this compound itself as a therapeutic agent. The compound is commercially available as a research-grade chemical with purity ≥98%, supplied for laboratory synthesis and drug discovery research.
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| Molecular Formula |
C10H20N2O2
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|---|---|
| Molecular Weight |
200.28
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| Exact Mass |
200.152
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| CAS # |
147081-29-6
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| PubChem CID |
7023035
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| Appearance |
White to off-white solid powder
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
268.7±15.0 °C at 760 mmHg
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| Melting Point |
40-45ºC
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| Flash Point |
116.3±20.4 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.459
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| LogP |
1.05
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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 |
2
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| Heavy Atom Count |
14
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| Complexity |
211
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| Defined Atom Stereocenter Count |
1
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| SMILES |
O(C(N1C([H])([H])C([H])([H])N([H])[C@@]([H])(C([H])([H])[H])C1([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
FMLPQHJYUZTHQS-QMMMGPOBSA-N
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| InChi Code |
InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1
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| Chemical Name |
tert-butyl (3S)-3-methylpiperazine-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 | 4.9930 mL | 24.9650 mL | 49.9301 mL | |
| 5 mM | 0.9986 mL | 4.9930 mL | 9.9860 mL | |
| 10 mM | 0.4993 mL | 2.4965 mL | 4.9930 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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