| Size | Price | |
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| Other Sizes |
| Targets |
N-Boc-2-pyrroleboronic acid does not have a defined pharmacological target. It is a boronic acid derivative used as a crucial reagent for building complex organic molecules, especially in the synthesis of pharmaceuticals and agrochemicals. As a fragment molecule, it serves as an important scaffold for molecular linking, expansion, and modification.
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| ln Vitro |
In vitro, N-Boc-2-pyrroleboronic acid is primarily used as a chemical reagent and synthetic intermediate. It serves as a crucial reagent for building complex organic molecules, especially in the synthesis of pharmaceuticals and agrochemicals. As a fragment molecule, it provides a structural basis and research tool for the design and screening of novel drug candidates, commonly used in drug discovery and drug synthesis.
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| ln Vivo |
In vivo activity data for N-Boc-2-pyrroleboronic acid 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.
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| Enzyme Assay |
For in vitro chemical synthesis, N-Boc-2-pyrroleboronic acid is used as a building block for Suzuki-Miyaura cross-coupling reactions. Standard protocols involve reacting the boronic acid with an aryl or heteroaryl halide in the presence of a palladium catalyst and a base in an appropriate solvent at elevated temperatures. The Boc-protected nitrogen can be deprotected under acidic conditions to reveal the free pyrrole for further functionalization.
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| Cell Assay |
For in vitro cell-based experiments, N-Boc-2-pyrroleboronic acid is used as an intermediate in the synthesis of compounds that are tested in cell viability, proliferation, and cytotoxicity assays. The compound itself is not typically evaluated in cell-based assays. Standard cell culture protocols for test compounds synthesized from this intermediate involve dissolving the final product in DMSO and diluting to working concentrations.
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| Animal Protocol |
In vivo animal studies using N-Boc-2-pyrroleboronic acid are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For pharmaceutical candidates derived from this building block, efficacy studies would typically be performed in mouse models of the relevant disease. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of N-Boc-2-pyrroleboronic acid as a standalone compound are not characterized in the literature. The compound has a molecular weight of 211.02 g/mol, which is favorable for oral bioavailability. The Boc group may be cleaved in vivo to release the free pyrrole. As a boronic acid, it may be subject to metabolic oxidation.
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| Toxicity/Toxicokinetics |
N-Boc-2-pyrroleboronic acid is a research chemical and should be handled with appropriate laboratory safety precautions. As a boronic acid derivative, it may cause skin and eye irritation. The compound should be stored at -20°C. Specific LD₅₀ values and acute toxicity classifications are not available in the public literature.
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| Additional Infomation |
N-Boc-2-pyrroleboronic acid (1-Boc-pyrrole-2-boronic acid, CAS 135884-31-0) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are in Suzuki-Miyaura cross-coupling reactions for the synthesis of pharmaceuticals and agrochemicals, and as a fragment molecule for drug discovery. No clinical trials or approved therapeutic indications exist.
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| Molecular Formula |
C9H14BNO4
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|---|---|
| Molecular Weight |
211.02
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| Exact Mass |
211.101
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| CAS # |
135884-31-0
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| PubChem CID |
2734321
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| Appearance |
White to off-white solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
361.4±52.0 °C at 760 mmHg
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| Melting Point |
93-98 °C (dec.)(lit.)
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| Flash Point |
172.4±30.7 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.495
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| LogP |
1.79
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
15
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| Complexity |
239
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| Defined Atom Stereocenter Count |
0
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| SMILES |
B(C1=CC=CN1C(=O)OC(C)(C)C)(O)O
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| InChi Key |
ZWGMJLNXIVRFRJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H14BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h4-6,13-14H,1-3H3
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| Chemical Name |
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
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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: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 | 4.7389 mL | 23.6944 mL | 47.3889 mL | |
| 5 mM | 0.9478 mL | 4.7389 mL | 9.4778 mL | |
| 10 mM | 0.4739 mL | 2.3694 mL | 4.7389 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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