| Size | Price | Stock | Qty |
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| 100g |
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| 250g |
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| Other Sizes |
| Targets |
5-Bromophthalide does not have a defined pharmacological target of its own, as it is a synthetic intermediate. It is a key intermediate in the synthesis of citalopram, an antidepressant drug. It is also used in the synthesis of roxadustat. The compound serves as a building block for the synthesis of various pharmaceuticals, agrochemicals, and fine chemicals.
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| ln Vitro |
In vitro, 5-bromophthalide is primarily used as a chemical reagent and synthetic intermediate. It is an important organic intermediate used in agrochemical, pharmaceutical and dyestuff fields. The compound is a key intermediate in the synthesis of citalopram, an antidepressant drug. It is also used in the synthesis of roxadustat. The bromine atom provides a reactive site for further functionalization through cross-coupling or substitution reactions.
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| ln Vivo |
In vivo activity data for 5-bromophthalide 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 drug candidates such as citalopram and roxadustat that are subsequently evaluated in animal models. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from it.
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| Enzyme Assay |
For in vitro chemical synthesis, 5-bromophthalide is used as a key intermediate for the synthesis of pharmaceuticals such as citalopram and roxadustat. Standard protocols involve reacting the brominated phthalide with appropriate reagents under controlled conditions. The bromine atom at the 5-position provides a reactive site for cross-coupling or substitution reactions. The compound can also be used for analytical method development and quality control applications.
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| Cell Assay |
For in vitro cell-based experiments, 5-bromophthalide 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 5-bromophthalide are conducted on the final drug compounds synthesized from it, not on the intermediate itself. For antidepressants like citalopram derived from this building block, efficacy studies would typically be performed in animal models of depression. Standard in vivo protocols involve administration to rodents via oral gavage or intraperitoneal injection, with appropriate behavioral and pharmacokinetic endpoints.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 5-bromophthalide as a standalone compound are not characterized in the literature. The compound has a molecular weight of 213.03 g/mol, which is within the favorable range for oral bioavailability. The compound is a solid. Empirical pharmacokinetic data are not available for this intermediate compound.
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| Toxicity/Toxicokinetics |
5-Bromophthalide is a research chemical and should be handled with appropriate laboratory safety precautions. As a brominated compound, it may cause skin and eye irritation. The compound should be stored under appropriate conditions. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature. Standard safety practices include the use of personal protective equipment.
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| Additional Infomation |
5-Bromophthalide (CAS 64169-34-2) is primarily a research-grade chemical intermediate, not an FDA-approved pharmaceutical drug. Its primary applications are as a key intermediate in the synthesis of citalopram, an antidepressant drug, and roxadustat. The compound is also used in agrochemical and dyestuff fields. No clinical trials or approved indications exist for this compound.
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| Molecular Formula |
C8H5BRO2
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|---|---|
| Molecular Weight |
213.03
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| Exact Mass |
211.947
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| CAS # |
64169-34-2
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| PubChem CID |
603144
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| Appearance |
White to light yellow solid powder
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| Density |
1.7±0.1 g/cm3
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| Boiling Point |
377.7±42.0 °C at 760 mmHg
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| Melting Point |
162-166 °C(lit.)
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| Flash Point |
182.2±27.9 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.625
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| LogP |
1.74
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
11
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| Complexity |
181
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C1OCC2=C1C=CC(Br)=C2
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| InChi Key |
IUSPXLCLQIZFHL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H5BrO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4H2
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| Chemical Name |
5-bromo-3H-2-benzofuran-1-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: 25 mg/mL (117.35 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.74 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 | 4.6942 mL | 23.4709 mL | 46.9417 mL | |
| 5 mM | 0.9388 mL | 4.6942 mL | 9.3883 mL | |
| 10 mM | 0.4694 mL | 2.3471 mL | 4.6942 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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