| Size | Price | Stock | Qty |
|---|---|---|---|
| 250g |
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| 500g |
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| Other Sizes |
| Targets |
4-Nitrophthalonitrile does not have a defined pharmacological target of its own, as it is a synthetic intermediate. It is widely used as a precursor for the synthesis of phthalocyanines, which have applications in photodynamic therapy, catalysis, and materials science. The nitro and nitrile groups provide handles for further derivatization.
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|---|---|
| ln Vitro |
utilized as pharmacological bridges. An allosteric enhancer (AE) of A1 adenosine receptor agonist action is benzoylthiophene.
In vitro, 4-nitrophthalonitrile is primarily used as a chemical reagent and synthetic intermediate. It is an important intermediate in the synthesis of phthalocyanines and other macrocyclic compounds. As a nitrated phthalonitrile, it is a common building block for the construction of various organic compounds and coordination complexes. |
| ln Vivo |
In vivo activity data for 4-nitrophthalonitrile 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 phthalocyanines and other compounds that may be evaluated in vivo for applications such as photodynamic therapy.
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| Enzyme Assay |
For in vitro chemical synthesis, 4-nitrophthalonitrile is used as a building block for the preparation of phthalocyanines and other macrocyclic compounds. Standard protocols involve reacting the compound with metal salts and other reagents to form metal phthalocyanine complexes. The nitro group can be reduced to an amine, and the nitrile groups can be hydrolyzed to carboxylic acids or converted to other functional groups.
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| Cell Assay |
For in vitro cell-based experiments, 4-nitrophthalonitrile 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-nitrophthalonitrile are conducted on the final compounds synthesized from it, not on the intermediate itself. For phthalocyanine-based photosensitizers for photodynamic therapy, efficacy studies would typically be performed in mouse xenograft models of cancer. Standard in vivo protocols involve intravenous administration of the photosensitizer followed by light irradiation.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 4-nitrophthalonitrile as a standalone compound are not characterized in the literature. The compound has a molecular weight of 173.13 g/mol, which is favorable for oral bioavailability. The nitro and nitrile groups may influence metabolic stability and lipophilicity.
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| Toxicity/Toxicokinetics |
4-Nitrophthalonitrile is a research chemical and should be handled with appropriate laboratory safety precautions. As a nitro compound, it may be potentially explosive and should be handled with care. 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-Nitrophthalonitrile (CAS 31643-49-9) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a precursor for the synthesis of phthalocyanines and other macrocyclic compounds for materials science and biomedical research. No clinical trials or approved therapeutic indications exist.
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| Molecular Formula |
C8H3N3O2
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|---|---|
| Molecular Weight |
173.13
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| Exact Mass |
173.022
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| CAS # |
31643-49-9
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| PubChem CID |
97443
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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 |
389.9±37.0 °C at 760 mmHg
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| Melting Point |
142-144 °C(lit.)
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| Flash Point |
189.6±26.5 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.602
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| LogP |
0.39
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
13
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| Complexity |
302
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(C#N)C(=CC(=C1)[N+](=O)[O-])C#N
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| InChi Key |
NTZMSBAAHBICLE-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3H
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| Chemical Name |
4-nitrobenzene-1,2-dicarbonitrile
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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 (577.60 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.44 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 (14.44 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7760 mL | 28.8800 mL | 57.7601 mL | |
| 5 mM | 1.1552 mL | 5.7760 mL | 11.5520 mL | |
| 10 mM | 0.5776 mL | 2.8880 mL | 5.7760 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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