| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
|
||
| 250mg |
|
||
| Other Sizes |
| Targets |
The biological targets of tert-Butyl 3,5-dinitrobenzoate are not well understood. It is believed to act by inhibiting enzymes involved in cell metabolism. The compound's nitro groups at positions 3 and 5 of the benzene ring contribute to its reactivity and potential biological activities. It may interact with various enzymes and cellular targets, but specific molecular targets have not been identified. The nitro functional group can participate in various reactions, such as electrophilic substitution and aromatic amine reactions.
|
|---|---|
| ln Vitro |
In vitro studies of tert-Butyl 3,5-dinitrobenzoate have demonstrated antifungal, antimicrobial, and antitumor properties. The compound shows biological activity in various assays, though specific potency data such as MIC values or IC₅₀ values are not detailed in the available sources. Its mechanism of action and biological targets are not well understood, but it is believed to act by inhibiting enzymes involved in cell metabolism.
|
| ln Vivo |
Specific in vivo activity data for tert-Butyl 3,5-dinitrobenzoate are not available in the consulted sources. The compound is primarily used as an intermediate in organic synthesis rather than as a pharmacologically active agent. No therapeutic or pharmacological in vivo studies have been reported. Its biological activities have been characterized primarily in vitro.
|
| Enzyme Assay |
No specific protocols for enzyme/receptor binding assays are available for tert-Butyl 3,5-dinitrobenzoate. As an organic synthesis intermediate, it is typically used in chemical reactions rather than biological assays. For biological activity testing, standard antimicrobial susceptibility tests (broth microdilution) and cytotoxicity assays (MTT) can be employed to assess its antifungal, antimicrobial, and antitumor properties.
|
| Cell Assay |
No specific cell-based assay protocols are available for tert-Butyl 3,5-dinitrobenzoate. For cytotoxicity testing, cancer cell lines are treated with the compound at various concentrations for 48-72 hours, and cell viability is assessed by MTT or CCK-8 assays. For antimicrobial testing, bacterial or fungal cultures are treated with the compound, and growth inhibition is measured by optical density or colony counting.
|
| Animal Protocol |
No specific in vivo animal experiment protocols are available for tert-Butyl 3,5-dinitrobenzoate. The compound is primarily used in organic synthesis rather than in pharmacological studies. For potential pharmaceutical applications, standard preclinical studies would be required, but none have been reported.
|
| ADME/Pharmacokinetics |
Pharmacokinetic data for tert-Butyl 3,5-dinitrobenzoate are not available. The compound is used as a chemical intermediate and is not intended for therapeutic use. No ADME studies have been reported. The compound's nitro groups suggest it may undergo reduction and other metabolic transformations, but this has not been characterized.
|
| Toxicity/Toxicokinetics |
Toxicological data for tert-Butyl 3,5-dinitrobenzoate are limited. As a nitroaromatic compound, it may have potential toxicity due to the presence of nitro groups. Nitroaromatic compounds can be reduced to reactive intermediates that may cause cellular damage. However, comprehensive toxicological studies have not been reported. Standard laboratory safety precautions should be followed.
|
| Additional Infomation |
tert-Butyl 3,5-dinitrobenzoate is an organic compound with potential antifungal, antimicrobial, and antitumor activities. It is used as an intermediate in organic synthesis, drug synthesis, and dye preparation. The compound is utilized in pharmaceutical development as an intermediate for anti-inflammatory and analgesic agents. Its mechanism of action and biological targets are not well understood. It is not approved for any clinical indication.
|
| Molecular Formula |
C11H12N2O6
|
|---|---|
| Molecular Weight |
268.22
|
| Exact Mass |
268.07
|
| CAS # |
5342-97-2
|
| PubChem CID |
220664
|
| Appearance |
White to off-white solid powder
|
| Density |
1.337 g/cm3
|
| Boiling Point |
376.5ºC at 760 mmHg
|
| Flash Point |
161.3ºC
|
| Index of Refraction |
1.561
|
| LogP |
3.504
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
6
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
19
|
| Complexity |
356
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(C)(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
|
| InChi Key |
JETCTPYQTQUQPA-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C11H12N2O6/c1-11(2,3)19-10(14)7-4-8(12(15)16)6-9(5-7)13(17)18/h4-6H,1-3H3
|
| Chemical Name |
tert-butyl 3,5-dinitrobenzoate
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| 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
|
|---|---|
| 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 | 3.7283 mL | 18.6414 mL | 37.2828 mL | |
| 5 mM | 0.7457 mL | 3.7283 mL | 7.4566 mL | |
| 10 mM | 0.3728 mL | 1.8641 mL | 3.7283 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
