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| Other Sizes |
| Targets |
Methylboronic acid does not have a specific biological target. It is a chemical reagent used in organic synthesis and drug discovery. The boronic acid moiety can reversibly bind to diols and is used in the synthesis of boron-containing drugs such as proteasome inhibitors. Methylboronic acid is used to prepare casein kinase I inhibitors, which target casein kinase I, an enzyme involved in various cellular processes including Wnt signaling and circadian rhythm regulation.
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| ln Vitro |
Methylboronic acid is a chemical reagent and does not possess intrinsic in vitro biological activity. Its value lies in its utility for synthesizing biologically active molecules, including chrysin analogs and casein kinase I inhibitors. The compound is used in Suzuki-Miyaura cross-coupling reactions to construct complex molecules. It is not directly assayed for biological effects.
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| ln Vivo |
This compound is not a pharmacologically active agent and does not have intrinsic in vivo activity. Its applications in vivo are limited to its use as a synthetic intermediate for producing drug candidates that are subsequently evaluated in animal models. The compound is not administered to animals as a test compound.
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| Enzyme Assay |
Methylboronic acid is not typically used in cell-free enzyme/receptor binding assays. Its role in drug discovery is as a synthetic building block. For compounds synthesized using this reagent, typical binding assays may be performed. These involve incubating the test compound with purified enzymes or receptors in buffered solutions, with binding affinity measured by SPR, ITC, or fluorescence-based methods.
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| Cell Assay |
Cell-based assays are not directly performed on methylboronic acid due to its lack of biological activity. However, drug candidates synthesized from this intermediate may be tested in cellular systems. For casein kinase I inhibitors, cells are cultured in appropriate media, treated with the synthesized compound, and assessed for kinase inhibition and downstream signaling effects. Cell viability and other endpoints are measured over 24–72 hours.
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| Animal Protocol |
In vivo animal studies are not conducted with methylboronic acid itself, as it is a chemical reagent. Drug candidates synthesized from this intermediate may be evaluated in animal models for efficacy, pharmacokinetics, and toxicity. Typical studies involve oral or intravenous administration to rodents, with monitoring of plasma drug levels, tissue distribution, and disease-relevant endpoints. All studies follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
Methylboronic acid is a synthetic chemical reagent and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 59.86 g/mol and a molecular formula of CH5BO2. The compound is stable under normal storage conditions and is available in high purity (≥97%). It is soluble in water and organic solvents. As a boronic acid, it can form reversible covalent bonds with diols, which is exploited in various chemical and biological applications.
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| Toxicity/Toxicokinetics |
The toxicological profile of methylboronic acid has not been extensively characterized. As a boronic acid, it may cause skin, eye, and respiratory tract irritation. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion or inhalation should be avoided. Appropriate first-aid measures should be in place.
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| Additional Infomation |
Methylboronic acid is not a drug but a valuable chemical reagent and building block for organic synthesis and drug discovery. It is widely used in palladium-catalyzed Suzuki-Miyaura cross-coupling reactions. In drug discovery, it is utilized in creating chrysin analogs, casein kinase I inhibitors, and in divergent C-H functionalizations directed by sulfonamide pharmacophores. It serves as a key intermediate for introducing methyl groups into complex molecules via cross-coupling reactions. It is not approved for clinical use.
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| Molecular Formula |
CH5BO2
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|---|---|
| Molecular Weight |
59.86
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| Exact Mass |
60.038
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| CAS # |
13061-96-6
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| PubChem CID |
139377
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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 |
141.7±23.0 °C at 760 mmHg
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| Melting Point |
91-94 °C(lit.)
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| Flash Point |
39.5±22.6 °C
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| Vapour Pressure |
2.4±0.6 mmHg at 25°C
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| Index of Refraction |
1.345
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| LogP |
-0.16
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
4
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| Complexity |
13.5
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CB(O)O
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| InChi Key |
KTMKRRPZPWUYKK-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3
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| Chemical Name |
methylboronic 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 (e.g. under nitrogen), 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) |
DMSO: 100 mg/mL (1670.56 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (41.76 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (41.76 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (41.76 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 16.7056 mL | 83.5282 mL | 167.0565 mL | |
| 5 mM | 3.3411 mL | 16.7056 mL | 33.4113 mL | |
| 10 mM | 1.6706 mL | 8.3528 mL | 16.7056 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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