| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
This compound does not have a specific biological target; it is a chemical building block. Its primary use is as a synthetic intermediate in the design of drug molecules. It has been specifically mentioned as a reagent in the structure-based drug design of phosphodiesterase 9A (PDE9A) inhibitors, which have potential for Alzheimer's treatment.
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|---|---|
| ln Vitro |
This compound is not a biological agent and does not have in vitro activity. Its "activity" is chemical, serving as a building block for more complex molecules. The iodine atom provides a handle for further functionalization via cross-coupling reactions, while the Boc group protects the amine.
|
| ln Vivo |
This compound is not used in in vivo studies as a therapeutic agent. It is a research chemical used as an intermediate in the synthesis of potential drug candidates. The final drug molecule, not the intermediate, would be tested in animals.
|
| Enzyme Assay |
Non-cellular assays are not applicable. Its utility is in organic synthesis. A typical protocol involves using this compound as a starting material in a reaction to introduce the azetidine ring into a target molecule. The iodine atom can be used in palladium-catalyzed coupling reactions.
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| Cell Assay |
This compound is not used in cell-based assays. Its applications are in synthetic chemistry. It is a solid that should be stored at 4°C and protected from light. It is used as a building block to synthesize compounds that may later be tested in cells.
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| Animal Protocol |
In vivo animal experiments do not involve this compound as a test article. It is a chemical intermediate. If used to synthesize a drug candidate, that candidate would be tested in animals. The reagent itself is not administered.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable as this is not a drug. It is a small molecule (MW 283.11) that is a solid at room temperature. Its properties are relevant for handling and storage. It is sensitive to light and should be stored in a cool place.
|
| Toxicity/Toxicokinetics |
The toxicity of 1-Boc-3-iodoazetidine is not extensively documented. As an organic iodide and a potential alkylating agent, it should be handled with caution. It may be harmful if swallowed, inhaled, or absorbed through skin. Standard laboratory safety practices should be followed. It is not intended for human or veterinary use.
|
| References |
|
| Additional Infomation |
1-Boc-3-iodoazetidine is a valuable building block in medicinal chemistry for introducing the azetidine ring into drug candidates. Its use in the synthesis of PDE9A inhibitors highlights its relevance in drug discovery for central nervous system disorders. It is not a pharmaceutical and has no clinical trials or approved therapeutic status.
|
| Molecular Formula |
C8H14INO2
|
|---|---|
| Molecular Weight |
283.11
|
| Exact Mass |
283.006
|
| CAS # |
254454-54-1
|
| PubChem CID |
11000522
|
| Appearance |
Colorless to light yellow liquid（Density：1.63 g/cm3）
|
| Density |
1.6±0.1 g/cm3
|
| Boiling Point |
282.0±33.0 °C at 760 mmHg
|
| Flash Point |
124.4±25.4 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.555
|
| LogP |
1.76
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
2
|
| Heavy Atom Count |
12
|
| Complexity |
182
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(N1CC(I)C1)OC(C)(C)C
|
| InChi Key |
XPDIKRMPZNLBAC-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H14INO2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5H2,1-3H3
|
| Chemical Name |
tert-butyl 3-iodoazetidine-1-carboxylate
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO: ~100 mg/mL (~353.2 mM; with ultrasonication)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.83 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 (25.0 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: ≥ 2.5 mg/mL (8.83 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 (25.0 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: ≥ 2.5 mg/mL (8.83 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 (25.0 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 | 3.5322 mL | 17.6610 mL | 35.3220 mL | |
| 5 mM | 0.7064 mL | 3.5322 mL | 7.0644 mL | |
| 10 mM | 0.3532 mL | 1.7661 mL | 3.5322 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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