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| Other Sizes |
| Targets |
Boc-Ala(I)-Ome targets organic synthesis applications as an intermediate. The iodine substituent on the side chain provides a reactive handle for further chemical modifications, such as substitution reactions or cross-coupling reactions. The Boc protecting group and methyl ester allow for selective deprotection and functionalization. It is used in the synthesis of various organic compounds and amino acid derivatives. It does not have a specific biological receptor target.
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| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
In vitro activity of Boc-Ala(I)-Ome is primarily as a chemical intermediate rather than a biologically active compound. The compound is used in organic synthesis to prepare more complex molecules. It is not typically used in cell-based assays or biological studies in its native form. The iodine substituent can be displaced by nucleophiles or used in coupling reactions to introduce various functionalities into the molecule. |
| ln Vivo |
There is no in vivo activity data for Boc-Ala(I)-Ome as it is a chemical intermediate, not a biologically active compound. The compound is not administered in vivo. It may be used to synthesize biologically active compounds that are subsequently evaluated in animal models. The iodine substituent and protecting groups make it a versatile intermediate for drug synthesis research.
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| Enzyme Assay |
In vitro enzyme/receptor binding protocols are not applicable to Boc-Ala(I)-Ome as it is a chemical intermediate. The compound is used in chemical synthesis rather than biological assays. Standard organic chemistry protocols involve using the compound as a starting material for various reactions. The iodine group can be used in cross-coupling reactions (e.g., Suzuki, Sonogashira) or substitution reactions. Purity is ≥98% by HPLC.
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| Cell Assay |
Cell-based protocols are not applicable to Boc-Ala(I)-Ome as it is a chemical intermediate. The compound is not used in cell culture. It is a protected amino acid derivative used in organic synthesis. The methyl ester and Boc protecting groups are typically removed before any biological applications. The compound is light-sensitive and should be handled accordingly.
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| Animal Protocol |
Animal studies are not conducted with Boc-Ala(I)-Ome as it is a chemical intermediate, not a drug candidate. The compound may be used to synthesize compounds that are subsequently evaluated in animal models. Standard synthetic chemistry protocols are used to convert this intermediate into target molecules for biological testing.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Boc-Ala(I)-Ome are not applicable as it is a chemical intermediate. The compound has a molecular weight of 329.13 g/mol and formula C₉H₁₆INO₄. It appears as a white to light yellow powder/crystal with a melting point of 49-53°C. It is light-sensitive and should be stored appropriately. Optical rotation is -4° (c=2, MeOH).
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| Toxicity/Toxicokinetics |
Toxicological data for Boc-Ala(I)-Ome is limited. The compound is a chemical intermediate for research use only. Standard safety precautions for handling organic compounds should be observed. It is light-sensitive and should be stored away from light. Acute toxicity is expected to be moderate due to the iodine content. Proper personal protective equipment should be worn. No specific toxicity studies have been reported.
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| References | |
| Additional Infomation |
Boc-Ala(I)-Ome (CAS#: 93267-04-0) is also known as methyl (2R)-2-(((tert-butoxy)carbonyl)amino)-3-iodopropanoate, N-tert-butoxycarbonyl-3-iodo-L-alanine methyl ester, and Boc-β-iodo-Ala-OMe. Its molecular formula is C₉H₁₆INO₄ and molecular weight is 329.13. It is an organic intermediate used in chemical synthesis. It is light-sensitive and has no approved therapeutic indications.
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| Molecular Formula |
C9H16INO4
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|---|---|
| Molecular Weight |
329.13164
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| Exact Mass |
329.012
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| CAS # |
93267-04-0
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| PubChem CID |
10903591
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| Appearance |
White to yellow powder
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| Density |
1.6±0.1 g/cm3
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| Boiling Point |
356.5±32.0 °C at 760 mmHg
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| Melting Point |
50-52ºC(lit.)
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| Flash Point |
169.4±25.1 °C
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| Vapour Pressure |
0.0±0.8 mmHg at 25°C
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| Index of Refraction |
1.513
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| LogP |
2.94
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
6
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| Heavy Atom Count |
15
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| Complexity |
237
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| Defined Atom Stereocenter Count |
1
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| SMILES |
IC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
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| InChi Key |
UGZBFCCHLUWCQI-LURJTMIESA-N
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| InChi Code |
InChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
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| Chemical Name |
methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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| Synonyms |
Methyl (R)-2-((tert-butoxycarbonyl)amino)-3-iodopropanoate
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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 (~303.83 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.60 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 (7.60 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.0383 mL | 15.1916 mL | 30.3831 mL | |
| 5 mM | 0.6077 mL | 3.0383 mL | 6.0766 mL | |
| 10 mM | 0.3038 mL | 1.5192 mL | 3.0383 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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