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| Other Sizes |
| Targets |
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone does not target a specific protein or enzyme as a pharmacological agent. Its utility is as a chemical intermediate for the synthesis of pharmaceutical compounds rather than as a drug targeting specific molecular targets. The compound's structure features a triazole ring, which is a common pharmacophore in antifungal agents such as voriconazole. The triazole group is known for its ability to coordinate to heme iron in fungal cytochrome P450 enzymes, but this compound itself is not the active drug.
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| ln Vitro |
The in vitro activity of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone is its function as a chemical intermediate in medicinal chemistry. The compound is useful in drug discovery, particularly in designing molecules targeting fungal infections or cancer cells. As Voriconazole - Impurity A, it is a related substance to the antifungal drug voriconazole. The triazole group contributes to its potential bioactivity, as triazoles are known for their antimicrobial and anticancer properties.
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| ln Vivo |
No significant in vivo activity has been reported for 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone as a therapeutic agent. The compound is primarily utilized as a chemical intermediate and reference standard rather than a pharmacologically active compound. It is not intended for therapeutic use in living organisms.
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| Enzyme Assay |
In vitro assays for 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone are not typically performed in the context of enzyme or receptor binding, as the compound is a chemical intermediate rather than a drug targeting specific biological targets. The compound may be used as a reference standard in analytical methods for the quality control of voriconazole and related substances.
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| Cell Assay |
For in vitro cellular experiments, 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone is not typically used in cell-based assays. The compound is primarily used as a chemical intermediate in pharmaceutical synthesis.
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| Animal Protocol |
In vivo animal experiments with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone are not commonly performed, as the compound is primarily used as a chemical intermediate rather than a therapeutic candidate.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone have not been characterized, as the compound is a research-use chemical intermediate rather than a drug candidate. The compound has a molecular weight of 223.18 g/mol and a melting point of 103-107°C. It should be stored at ambient temperature.
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| Toxicity/Toxicokinetics |
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone is intended for research use only and not for human therapeutic or diagnostic applications. Standard laboratory safety precautions should be observed when handling this chemical reagent.
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| Additional Infomation |
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone (CAS#: 86404-63-9) is a synthetic organic compound belonging to the triazole-substituted acetophenone class. It is useful in drug discovery as an important intermediate in medicinal chemistry and is known as Voriconazole - Impurity A. The compound has no clinical or therapeutic applications.
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| Molecular Formula |
C10H7F2N3O
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|---|---|
| Molecular Weight |
223.18
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| Exact Mass |
223.055
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| CAS # |
86404-63-9
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| Related CAS # |
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone; 86404-63-9
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| PubChem CID |
588080
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| Appearance |
White to yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
388.0±52.0 °C at 760 mmHg
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| Melting Point |
103-107 °C(lit.)
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| Flash Point |
188.5±30.7 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.593
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| LogP |
0.34
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
16
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| Complexity |
264
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(CN1C=NC=N1)C1C(F)=CC(F)=CC=1
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| InChi Key |
XCHRPVARHBCFMJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2
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| Chemical Name |
1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
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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: ~200 mg/mL (~896.1 mM; with ultrasonication)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (22.40 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween-80 + 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 DMSO stock solution (50.0 mg/mL) to 400 μL of PEG300 and mix well; then add 50 μL of Tween-80 and mix well; finally add 450 μL of physiological saline and 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: ≥ 5 mg/mL (22.40 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 DMSO stock solution (50.0 mg/mL) to 900 μL of 20% SBE-β-CD saline and mix well. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 5 mg/mL (22.40 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 DMSO stock solution (50.0 mg/mL) to 900 μL of corn oil and mix well. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.4807 mL | 22.4034 mL | 44.8069 mL | |
| 5 mM | 0.8961 mL | 4.4807 mL | 8.9614 mL | |
| 10 mM | 0.4481 mL | 2.2403 mL | 4.4807 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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