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| Targets |
3-Cyanophenylboronic acid does not have a defined primary pharmacological target as it is a synthetic reagent rather than a therapeutic agent. Its primary function is as a chemical building block in medicinal chemistry and drug discovery. Boronic acids can form reversible covalent bonds with diols and are used in the development of sensors and drug delivery systems. The compound serves as a precursor for synthesizing biologically active molecules that may target various enzymes and receptors.
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| ln Vitro |
No direct in vitro pharmacological activity data are available for 3-cyanophenylboronic acid as it is a synthetic intermediate. In research settings, the compound is used as a substrate in Suzuki coupling reactions to prepare 4-aryl-1,8-naphthyridin-2(1H)-ones and other bioactive derivatives. Its chemical reactivity and utility as a building block are evaluated rather than direct biological activity. The compound is utilized in medicinal chemistry to generate libraries of compounds for biological screening.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 3-cyanophenylboronic acid. The compound is used exclusively as a research reagent and synthetic intermediate rather than as a therapeutic agent. It is not administered directly to animals for pharmacological evaluation. Its derivatives and the compounds synthesized from it may be evaluated in animal models depending on the therapeutic area of interest.
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| Enzyme Assay |
For non-cellular assays, 3-cyanophenylboronic acid is characterized by standard analytical techniques including NMR, HPLC, and mass spectrometry to confirm identity and purity. The compound can be evaluated in Suzuki-Miyaura cross-coupling reactions as a boronic acid partner. Typical protocols involve reacting the boronic acid with an aryl halide in the presence of a palladium catalyst and base in an appropriate solvent system. Reaction progress is monitored by TLC or HPLC. Purity is typically ≥98%.
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| Cell Assay |
For in vitro cell-based studies, 3-cyanophenylboronic acid is not typically used as a direct test compound. It is used as a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If evaluated, the compound would be dissolved in DMSO and diluted in cell culture medium. Cells would be cultured under standard conditions and treated with the compound to assess any potential cellular effects, though such studies are uncommon for this intermediate.
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| Animal Protocol |
For in vivo animal studies, 3-cyanophenylboronic acid can be formulated using injection vehicles such as DMSO:Tween 80:saline (10:5:85) or DMSO:PEG300:Tween 80:saline mixtures. The compound powder should be stored at -20°C for up to 3 years or at 4°C for up to 2 years; in solvent, it is stable at -80°C for 6 months or at -20°C for 1 month. Dosing solutions should be freshly prepared and administered according to specific protocols.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 3-cyanophenylboronic acid have not been characterized as it is a synthetic reagent. The compound has a molecular weight of 146.94, density of 1.3±0.1 g/cm³, boiling point of 347.4±44.0°C at 760 mmHg, and melting point of 298°C (dec.). It has a LogP of 1.03, 2 hydrogen bond donors, 3 hydrogen bond acceptors, and 1 rotatable bond. Storage: powder at -20°C (3 years) or 4°C (2 years); in solvent at -80°C (6 months) or -20°C (1 month).
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| Toxicity/Toxicokinetics |
3-Cyanophenylboronic acid is for research use only and not for human therapeutic use. Standard laboratory safety practices should be followed when handling this chemical. Boronic acids are generally considered to have low acute toxicity, but specific LD50 values and detailed toxicological profiles have not been established. Appropriate personal protective equipment including gloves and safety glasses should be worn when handling the compound.
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| Additional Infomation |
3-Cyanophenylboronic acid (CAS 150255-96-2) is also known as 3-cyanobenzeneboronic acid, 3-boronobenzonitrile, and (3-cyanophenyl)boronic acid. It has a PubChem CID of 2734325 and ChEMBL ID of CHEMBL485740. The compound has a complexity of 175 and a heavy atom count of 11. It is supplied as a research-grade reagent in various pack sizes. No clinical trials or regulatory approvals for human use exist.
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| Molecular Formula |
C7H6BNO2
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|---|---|
| Molecular Weight |
146.94
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| Exact Mass |
147.049
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| CAS # |
150255-96-2
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| PubChem CID |
2734325
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
347.4±44.0 °C at 760 mmHg
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| Melting Point |
298 °C (dec.)(lit.)
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| Flash Point |
163.9±28.4 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.560
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| LogP |
1.03
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
11
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| Complexity |
175
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O([H])B(C1C([H])=C([H])C([H])=C(C#N)C=1[H])O[H]
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| InChi Key |
XDBHWPLGGBLUHH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H6BNO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H
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| Chemical Name |
(3-cyanophenyl)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 |
| 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 | 6.8055 mL | 34.0275 mL | 68.0550 mL | |
| 5 mM | 1.3611 mL | 6.8055 mL | 13.6110 mL | |
| 10 mM | 0.6805 mL | 3.4027 mL | 6.8055 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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