| Size | Price | Stock | Qty |
|---|---|---|---|
| 50g |
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| 100g |
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| Other Sizes |
| Targets |
4-Boronobenzoic acid does not have a defined pharmacological target of its own, as it is a synthetic intermediate. As a boronic acid, it serves as a building block for Suzuki-Miyaura cross-coupling reactions. The carboxylic acid group provides an additional handle for further derivatization, making it a versatile building block in organic synthesis.
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|---|---|
| ln Vitro |
In vitro, 4-boronobenzoic acid is primarily used as a chemical reagent and synthetic intermediate. It is a building block for Suzuki-Miyaura cross-coupling reactions. The compound is also used in the synthesis of sensors for carbohydrates and other diol-containing molecules, as boronic acids form reversible covalent complexes with diols.
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| ln Vivo |
In vivo activity data for 4-boronobenzoic 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 and sensors that are subsequently evaluated in animal models.
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| Enzyme Assay |
For in vitro chemical synthesis, 4-boronobenzoic acid is used as a reagent in Suzuki-Miyaura cross-coupling reactions. Standard protocols involve reacting the boronic acid with an aryl or alkyl halide in the presence of a palladium catalyst and a base in an appropriate solvent at elevated temperatures. The carboxylic acid group can be esterified, amidated, or used for further derivatization.
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| Cell Assay |
For in vitro cell-based experiments, 4-boronobenzoic 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 4-boronobenzoic 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 4-boronobenzoic acid as a standalone compound are not characterized in the literature. The compound has a molecular weight of 165.94 g/mol, which is favorable for oral bioavailability. The carboxylic acid group may influence water solubility and ionization state at physiological pH.
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| Toxicity/Toxicokinetics |
4-Boronobenzoic 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 is for research use only and not for human therapeutic or diagnostic applications. Specific LD₅₀ values and acute toxicity classifications are not available.
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| Additional Infomation |
4-Boronobenzoic acid (4-Carboxyphenylboronic acid, CAS 14047-29-1) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a building block for Suzuki-Miyaura cross-coupling reactions and in the synthesis of sensors for carbohydrates. No clinical trials or approved therapeutic indications exist.
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| Molecular Formula |
C7H7BO4
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|---|---|
| Molecular Weight |
165.94
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| Exact Mass |
166.043
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| CAS # |
14047-29-1
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| PubChem CID |
312183
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
406.4±47.0 °C at 760 mmHg
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| Melting Point |
220 °C (dec.)(lit.)
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| Flash Point |
199.6±29.3 °C
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| Vapour Pressure |
0.0±1.0 mmHg at 25°C
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| Index of Refraction |
1.585
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| LogP |
1.27
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
12
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| Complexity |
163
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O([H])B(C1C([H])=C([H])C(C(=O)O[H])=C([H])C=1[H])O[H]
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| InChi Key |
SIAVMDKGVRXFAX-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
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| Chemical Name |
4-boronobenzoic 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 |
| 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 (602.63 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.07 mM) (saturation unknown) in 10% DMSO + 40% PEG300 +5% Tween-80 + 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 6.0263 mL | 30.1314 mL | 60.2627 mL | |
| 5 mM | 1.2053 mL | 6.0263 mL | 12.0525 mL | |
| 10 mM | 0.6026 mL | 3.0131 mL | 6.0263 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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