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| Other Sizes |
| Targets |
4-Nitroindole does not have a defined pharmacological target as it is a synthetic intermediate. The compound is a reactant for the preparation of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators and meridianin derivatives as protein kinase C inhibitors with in vitro antiproliferative activity. As an intermediate, its derivatives may target various biological targets.
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| ln Vitro |
No direct in vitro pharmacological activity data are available for 4-Nitroindole as it is a synthetic intermediate. In research settings, the compound is used as a building block for synthesizing libraries of indole-based compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and reactivity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for 4-Nitroindole as a therapeutic agent. The compound is used in chemical synthesis and is not administered directly to animals. Its derivatives, including tryptophan dioxygenase inhibitors and protein kinase C inhibitors, may be evaluated in animal models.
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| Enzyme Assay |
For non-cellular assays, 4-Nitroindole is characterized by standard analytical techniques including HPLC, GC, NMR, and mass spectrometry to confirm identity and purity. The compound can be evaluated as a substrate in various organic reactions. Purity: ≥98.0% by GC. Melting point: 203.0 to 208.0 °C. Solubility: acetone, dichloromethane, ethyl acetate, methanol.
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| Cell Assay |
For in vitro cell-based studies, 4-Nitroindole is not typically used as a direct test compound. The compound is used as a building block for synthesizing biologically active molecules that are subsequently tested in cell-based assays. If handled in a biological laboratory context, standard safety precautions should be taken.
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| Animal Protocol |
For in vivo animal studies, 4-Nitroindole can be formulated using standard injection vehicles. The compound is a solid at room temperature. Dosing solutions should be freshly prepared and administered according to specific protocols with appropriate control groups. May be stored at RT for short-term only.
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| ADME/Pharmacokinetics |
4-Nitroindole has a molecular weight of 162.15 and molecular formula C8H6N2O2. It has a density of 1.425 g/cm³ and boiling point of 362.6°C. LogP: 2.6. Purity: ≥98.0% by GC. Storage: may be stored at RT for short-term only.
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| Toxicity/Toxicokinetics |
4-Nitroindole is classified with GHS Hazard Statement H315 (causes skin irritation). Signal word: Warning. Precautionary statements include P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338. The compound is for research use only and not for human consumption.
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| Additional Infomation |
4-Nitroindole (CAS 4769-97-5) is also known as 4-nitro-1H-indole. It is an intermediate for the preparation of indole compounds useful in treatment of pain and inflammation. Applications include synthesis of tryptophan dioxygenase inhibitors and meridianin derivatives as protein kinase C inhibitors. No clinical trials or therapeutic approvals exist.
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| Molecular Formula |
C8H6N2O2
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|---|---|
| Molecular Weight |
162.15
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| Exact Mass |
162.042
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| CAS # |
4769-97-5
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| PubChem CID |
145766
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| Appearance |
Light yellow to yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
362.6±15.0 °C at 760 mmHg
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| Melting Point |
205-207 °C(lit.)
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| Flash Point |
173.1±20.4 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.723
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| LogP |
1.87
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
12
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| Complexity |
190
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C[NH]C2=C1C(=CC=C2)[N+](=O)[O-]
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| InChi Key |
LAVZKLJDKGRZJG-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H
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| Chemical Name |
4-nitro-1H-indole
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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 | 6.1671 mL | 30.8356 mL | 61.6713 mL | |
| 5 mM | 1.2334 mL | 6.1671 mL | 12.3343 mL | |
| 10 mM | 0.6167 mL | 3.0836 mL | 6.1671 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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