| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
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| 250mg |
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| 500mg |
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| Other Sizes |
| Targets |
1,1,3-Tribromoacetone is not a pharmacologically active drug and has no defined biological target. It is classified as an organic impurity. Its relevance is purely chemical and analytical, serving as a marker to ensure the purity and safety of the antimetabolite drug methotrexate by monitoring the presence of this specific byproduct.
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|---|---|
| ln Vitro |
1,1,3-Tribromoacetone is not a pharmacologically active compound and is not used to assess in vitro activity. The parent drug, methotrexate, is a potent inhibitor of dihydrofolate reductase (DHFR). This impurity is a process-related halogenated compound that is monitored in research and manufacturing to ensure that it does not contribute to the pharmacological or toxicological profile of the final drug product.
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| ln Vivo |
Amethopterin, or methotrexate, lowers mice's thymus and spleen indices. At doses ≥5 mg/kg, methotrexate significantly reduces splenic, thymic, and white blood cells. The model group and the treatment plus control group, however, vary significantly (p <0.01). It is evident that the administration of grape seed proanthocyanidins along with Siberian ginseng eleutherosides reduces the negative effects of methotrexate on mouse thymus and spleen indices[2]. For five weeks, methotrexate (MTX) (2 mg/kg; i.p. ; once weekly) effectively treats Freund's complete adjuvant-induced arthritis. Curcumin (30 mg/kg and 100 mg/kg, three times a week for five weeks; ip) and methotrexate (1 mg/kg; ip; once in a week for five weeks) together have a strong anti-arthritic effect and guard against hematological toxicity[3].
1,1,3-Tribromoacetone is not an administered drug and has no intrinsic in vivo activity. It is an analytical standard and is used to quantify the presence of this impurity in methotrexate production batches. The levels of such impurities are strictly controlled and regulated by guidelines (e.g., ICH Q3A) to ensure the safety of the final drug product for patients. |
| Enzyme Assay |
1,1,3-Tribromoacetone is used as a reference standard for non-cellular analytical method development. To perform the assay, the compound is dissolved in a suitable organic solvent, such as acetone or methanol, to prepare a stock solution. This solution is then diluted to working concentrations (e.g., 1-100 ug/mL) for analysis by high-performance liquid chromatography (HPLC) or LC-MS. The standard is used to establish retention time, system suitability, and to generate a calibration curve for the quantitative impurity test.
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| Cell Assay |
1,1,3-Tribromoacetone is not used in conventional cell-based pharmacological assays. Its use is in analytical chemistry and quality control. It can be spiked into test solutions of methotrexate as a part of a "spike-recovery" experiment during method validation. In this procedure, a known amount of the standard is added to a sample matrix to evaluate the accuracy and precision of the analytical method used for impurity detection.
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| Animal Protocol |
1,1,3-Tribromoacetone is not administered to animals for efficacy or safety studies. It is used as an analytical standard. For in vivo impurity profiling, the standard is used to test the levels of this impurity in plasma or tissue samples from animals dosed with methotrexate. If the impurity is present in the dosed material, its concentration in the systemic circulation could be quantified using a method calibrated with this standard.
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| ADME/Pharmacokinetics |
1,1,3-Tribromoacetone is an analytical standard and has no independent pharmacokinetic parameters. Its presence in a drug product is controlled, not administered. However, if present, it is a small, lipophilic molecule likely to be rapidly absorbed and distributed. It is a halogenated ketone that could be metabolized by conjugation or reductive dehalogenation, with a potential for rapid clearance.
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| Toxicity/Toxicokinetics |
1,1,3-Tribromoacetone is a halogenated organic compound and should be handled with care. It is a potential skin and eye irritant. Specific toxicological data is not widely published for this compound, but it is known as a methotrexate impurity and is controlled to low levels to ensure product safety. Standard laboratory safety precautions for handling organic chemicals, including the use of gloves, safety glasses, and a fume hood, are essential.
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| References | |
| Additional Infomation |
1,1,3-Tribromoacetone is not a drug and has no therapeutic status. It is a research-use analytical standard used for pharmaceutical quality control and impurity profiling. Its primary application is in the manufacturing and quality assurance of the anti-cancer and autoimmune drug methotrexate. By helping to ensure the purity of methotrexate, this standard plays a role in patient safety.
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| Molecular Formula |
C3H3BR3O
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|---|---|
| Molecular Weight |
294.77
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| Exact Mass |
291.773
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| CAS # |
3475-39-6
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| PubChem CID |
314666
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| Appearance |
Colorless to light yellow liquid
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| Density |
2.6±0.1 g/cm3
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| Boiling Point |
266.2±25.0 °C at 760 mmHg
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| Flash Point |
115.1±9.7 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.595
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| LogP |
3.25
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
7
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| Complexity |
70.6
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C(=O)C(Br)Br)Br
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| InChi Key |
FNYCCOFOQIUTIM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C3H3Br3O/c4-1-2(7)3(5)6/h3H,1H2
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| Chemical Name |
1,1,3-tribromopropan-2-one
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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 (339.25 mM)
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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 | 3.3925 mL | 16.9624 mL | 33.9248 mL | |
| 5 mM | 0.6785 mL | 3.3925 mL | 6.7850 mL | |
| 10 mM | 0.3392 mL | 1.6962 mL | 3.3925 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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