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| Other Sizes |
| Targets |
Isoxazol-3-amine does not have a defined pharmacological target as it is a fragment molecule and synthetic intermediate. The compound is a 3-substituted isoxazole derivative and a structural isomer of 5-aminoisoxazole. It is used as a reagent in the synthesis of BRD4 (bromodomain) inhibitors as anti-cancer drugs. As a fragment molecule, it provides a structural basis for designing novel drug candidates.
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|---|---|
| ln Vitro |
No specific in vitro pharmacological activity data are available for Isoxazol-3-amine as a drug candidate. In research settings, the compound is used as a building block for synthesizing libraries of isoxazole-based compounds that are subsequently screened for biological activity. Its activity is assessed in terms of synthetic utility and scaffold value rather than direct biological activity.
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| ln Vivo |
No specific in vivo pharmacological activity data have been documented for Isoxazol-3-amine as a therapeutic agent. The compound is used in chemical synthesis and as a fragment molecule in drug discovery. It is not administered directly to animals. Its derivatives, including BRD4 inhibitors as anti-cancer drugs, may be evaluated in animal models.
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| Enzyme Assay |
For non-cellular assays, Isoxazol-3-amine is characterized by standard analytical techniques including GC, NMR, and mass spectrometry to confirm identity and purity. Purity is ≥98.0% by GC. The compound has a molecular weight of 84.08 and formula C₃H₄N₂O. Storage: refrigerated (0-10°C). The compound appears as a white or colorless to light yellow powder to lump to clear liquid.
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| Cell Assay |
For in vitro cell-based studies, Isoxazol-3-amine is not typically used as a direct test compound. It is a fragment molecule and 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, Isoxazol-3-amine 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. Standard handling procedures for heterocyclic amines should be followed.
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| ADME/Pharmacokinetics |
Isoxazol-3-amine has a molecular weight of 84.08 and formula C₃H₄N₂O. Purity: ≥98.0% by GC. Storage: refrigerated (0-10°C). The compound appears as a white or colorless to light yellow powder to lump to clear liquid. Solubility: soluble in common organic solvents. The compound is a 3-substituted isoxazole derivative.
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| Toxicity/Toxicokinetics |
Isoxazol-3-amine is for research use only and not for human consumption. Standard laboratory safety practices should be followed when handling this chemical. Appropriate personal protective equipment including gloves and safety glasses should be worn. Specific LD₅₀ values and detailed toxicological profiles have not been extensively reported.
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| Additional Infomation |
Isoxazol-3-amine (CAS 1750-42-1) is also known as 3-aminoisoxazole. It is a fragment molecule that can serve as an important scaffold for molecular linking, expansion, and modification in drug discovery. Applications include the synthesis of BRD4 inhibitors as anti-cancer drugs. No clinical trials or therapeutic approvals exist.
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| Molecular Formula |
C3H4N2O
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|---|---|
| Molecular Weight |
84.08
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| Exact Mass |
84.032
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| CAS # |
1750-42-1
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| PubChem CID |
1810216
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.2±0.1 g/cm3
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| Boiling Point |
234.7±13.0 °C at 760 mmHg
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| Melting Point |
23 °C
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| Flash Point |
95.7±19.8 °C
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| Vapour Pressure |
0.1±0.5 mmHg at 25°C
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| Index of Refraction |
1.529
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| LogP |
-1.2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
6
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| Complexity |
48.1
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O1C([H])=C([H])C(N([H])[H])=N1
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| InChi Key |
RHFWLPWDOYJEAL-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)
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| Chemical Name |
1,2-oxazol-3-amine
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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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 (1189.34 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (29.73 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 (29.73 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 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (29.73 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 11.8934 mL | 59.4672 mL | 118.9343 mL | |
| 5 mM | 2.3787 mL | 11.8934 mL | 23.7869 mL | |
| 10 mM | 1.1893 mL | 5.9467 mL | 11.8934 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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