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| Other Sizes |
| Targets |
(R)-1-Boc-3-methyl-piperazine does not have a defined pharmacological target of its own as it is a synthetic intermediate rather than a drug substance. However, it is used in the synthesis of orally bioavailable inhibitors of 11-β-hydroxysteroid dehydrogenase, and serves as a key intermediate in the preparation of Compound I3, which has anticancer effects against BRCA2 gene-deficient colorectal adenocarcinoma. It is also widely utilized in the development of pharmaceuticals targeting the central nervous system (CNS). The compound's stereochemistry is crucial for ensuring the correct enantiomeric composition of final drug candidates.
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| ln Vitro |
In vitro, (R)-1-Boc-3-methyl-piperazine is primarily used as a chemical reagent and synthetic intermediate rather than being evaluated for direct biological activity. It is employed in the synthesis of various pharmaceutical compounds that are subsequently tested in in vitro assays. The compound is soluble in DMSO and other organic solvents such as ethanol and DMF, making it suitable for use in solution-phase organic synthesis and medicinal chemistry workflows. As a Boc-protected piperazine, it is a common building block for the construction of drug-like molecules in high-throughput screening libraries.
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| ln Vivo |
In vivo activity data for (R)-1-Boc-3-methyl-piperazine itself are not available, as the compound is not intended for direct in vivo administration. Rather, it is a precursor used in the synthesis of drug candidates that are subsequently evaluated in animal models. The compound's in vivo relevance is therefore indirect, through the biological activities of the final pharmaceutical compounds derived from it, such as anticancer agents targeting BRCA2-deficient tumors or CNS-active drugs.
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| Enzyme Assay |
For in vitro enzyme/receptor binding studies, (R)-1-Boc-3-methyl-piperazine is not typically evaluated as a test compound itself. Instead, it serves as a reagent for the synthesis of test compounds. However, when used in binding assays, the compound's properties can be characterized: it has a topological polar surface area (TPSA) of 41.6 Ų, indicating moderate polarity and potential for blood-brain barrier permeability. It contains one hydrogen bond donor and three hydrogen bond acceptors. The defined (R)-stereocenter (count: 1) is critical for ensuring stereochemical purity in downstream products that are evaluated in receptor binding assays.
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| Cell Assay |
For in vitro cell-based experiments, (R)-1-Boc-3-methyl-piperazine is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. For example, Compound I3 (prepared using this intermediate) has been evaluated for anticancer effects against BRCA2 gene-deficient colorectal adenocarcinoma cell lines. The compound itself may be used in cell culture media as part of synthesis workflows, but direct cell-based activity data for the intermediate are not typically generated. Standard cell culture protocols involve dissolving the compound in DMSO and diluting to working concentrations in appropriate cell culture medium.
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| Animal Protocol |
In vivo animal studies using (R)-1-Boc-3-methyl-piperazine are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For the anticancer agent Compound I3 derived from this piperazine, in vivo efficacy studies would typically be performed in mouse xenograft models of BRCA2-deficient colorectal adenocarcinoma. Tumor-bearing mice are treated with the test compound via oral administration or intraperitoneal injection, with tumor volume measured over 2-4 weeks. However, specific in vivo protocols for the intermediate compound are not documented in the publicly available literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (R)-1-Boc-3-methyl-piperazine as a standalone compound are not characterized in the literature, as it is a synthetic intermediate rather than a drug candidate. In silico predictions indicate a logP of 1.48-0.9, suggesting moderate lipophilicity suitable for membrane permeability. The compound has a molecular weight of 200.28 g/mol, which is within the favorable range for oral bioavailability. With a TPSA of 41.6 Ų, it is predicted to have good intestinal absorption and potential CNS penetration. However, empirical pharmacokinetic data (half-life, clearance, bioavailability) are not available for this intermediate compound.
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| Toxicity/Toxicokinetics |
(R)-1-Boc-3-methyl-piperazine is classified with GHS hazard statement H315: Causes skin irritation (100%). Precautionary statements include P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501, with signal word "Danger". The compound causes skin irritation and requires appropriate personal protective equipment when handling. Specific acute toxicity data (LD50) and chronic toxicity studies are not available in the public domain. Standard laboratory safety practices should be followed when handling this compound.
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| Additional Infomation |
(R)-1-Boc-3-methyl-piperazine (CAS 163765-44-4) is a research-grade chiral building block, not an approved pharmaceutical drug. Its primary applications are in pharmaceutical development, particularly in the synthesis of orally bioavailable 11-β-hydroxysteroid dehydrogenase inhibitors and anticancer agents targeting BRCA2-deficient colorectal adenocarcinoma. The compound is also utilized in CNS drug discovery programs. The Boc protecting group enables selective functionalization of the piperazine ring, while the (R)-chirality ensures stereochemical control in the synthesis of enantiomerically pure pharmaceuticals. No clinical trials or FDA-approved indications exist for this compound. It is intended for laboratory research use only and not for human therapeutic or diagnostic applications.
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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 # |
163765-44-4
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| PubChem CID |
2756811
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| Appearance |
Colorless to off-white <40°C powder,>45°C liquid
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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 |
40-45 °C
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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 |
[C@@H]1(NCCN(C(OC(C)(C)C)=O)C1)C
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| InChi Key |
FMLPQHJYUZTHQS-MRVPVSSYSA-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-/m1/s1
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| Chemical Name |
tert-butyl (3R)-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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