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| Targets |
(Boc-aminooxy)acetic acid does not have a defined primary pharmacological target as it is primarily a chemical reagent and synthetic intermediate. In medicinal chemistry and chemical biology, the compound serves as a tool for introducing aminooxy functionalities into molecules. The aminooxy group reacts selectively with aldehydes and ketones to form stable oxime bonds, enabling the conjugation of peptides, proteins, and other biomolecules. This reactivity is exploited for developing prodrugs, targeting specific proteins, and studying protein interactions and metabolic pathways. The Boc-protecting group allows for selective deprotection to reveal the reactive aminooxy group.
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| ln Vitro |
Protected derivatives of aminooxyacetic acid for conjugation to lipids and glycosides, chemoselective ligation of unprotected peptide fragments, incorporation of N-terminal O-alkylhydroxylamine moieties, and
In vitro activity of (Boc-aminooxy)acetic acid as a standalone compound is not typically evaluated, as its primary role is as a chemical reagent and synthetic intermediate. The compound's utility is demonstrated through its use in peptide synthesis and bioconjugation reactions. In biochemical research, the compound is used to introduce hydroxylamine moieties into peptides and other molecules, enabling the formation of oxime linkages with aldehyde-containing molecules. This chemistry is widely used in the preparation of peptide conjugates, protein labeling, and the development of targeted therapeutics. |
| ln Vivo |
In vivo activity data for (Boc-aminooxy)acetic acid are not available, as the compound is not intended for direct administration as a therapeutic agent. It is classified as a biochemical reagent and organic synthesis intermediate. The compound's role in drug discovery is to enable the synthesis of prodrugs and targeted therapeutics that may be evaluated in animal models. Researchers handling this compound should follow appropriate safety protocols for chemical handling in laboratory settings.
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| Enzyme Assay |
In vitro enzyme or receptor binding assays for (Boc-aminooxy)acetic acid are not standard, as the compound is a chemical reagent rather than a drug candidate. The compound's reactivity with aldehydes makes it useful for studying aldehyde-containing biomolecules or for preparing probes for binding studies. If used in assay development, the compound might be employed to modify surfaces or biomolecules for capture or detection purposes. However, such applications are typically in the context of chemical biology and assay development rather than pharmacological characterization.
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| Cell Assay |
Cell-based in vitro experiments using (Boc-aminooxy)acetic acid are not typically performed, as the compound is a research chemical and synthetic intermediate. When used in cell biology research, the compound might be employed to introduce aminooxy functionalities into molecules that are then tested on cultured cells for various applications including prodrug activation or targeted delivery. Standard cell culture protocols would be followed with appropriate safety precautions. The compound's reactivity with aldehydes should be considered, as aldehydes are present in cellular environments and may react with the aminooxy group after deprotection.
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| Animal Protocol |
In vivo animal studies are not conducted with (Boc-aminooxy)acetic acid itself, as it is a chemical reagent rather than a therapeutic agent. The compound is utilized in the synthesis of prodrugs and targeted therapeutics that may subsequently be evaluated in animal models. Typical in vivo protocols for such compounds would involve administration via appropriate routes to rodents, with assessment of therapeutic efficacy, pharmacokinetics, and safety. The aminooxy chemistry enables the design of prodrugs that release active drugs upon reaction with endogenous aldehydes or upon enzymatic cleavage of the protecting group. All animal studies must be conducted in accordance with institutional guidelines.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of (Boc-aminooxy)acetic acid have not been characterized, as the compound is a chemical reagent for research use. As a small molecule with molecular weight 191.18 g/mol, it would be expected to have moderate aqueous solubility. The carboxylic acid group would be ionized at physiological pH, potentially limiting membrane permeability. The Boc-protecting group would be cleaved under acidic conditions or by esterases, revealing the reactive aminooxy group. However, these properties are not studied for the compound itself, as it is not developed as a pharmaceutical. For drug discovery applications, the pharmacokinetic profile would be optimized at the final drug candidate stage.
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| Toxicity/Toxicokinetics |
Toxicological data for (Boc-aminooxy)acetic acid are limited, as the compound is handled as a research chemical in laboratory environments. Standard safety precautions should be followed, including the use of appropriate personal protective equipment such as gloves, goggles, and lab coats. The compound may cause irritation to skin, eyes, and respiratory tract upon exposure. Inhalation of dust should be avoided, and adequate ventilation should be ensured. In case of contact, affected areas should be rinsed with plenty of water. The compound should be stored in a cool, dry place away from strong oxidizing agents and moisture. Comprehensive toxicological studies have not been reported for this compound.
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| Additional Infomation |
(Boc-aminooxy)acetic acid is a chemical research tool and synthetic intermediate rather than an approved pharmaceutical drug. Its primary applications are in peptide synthesis, chemical biology, and medicinal chemistry. The compound is employed to introduce a hydroxylamine moiety into peptides and for reaction with aldehydes to form oximes. This chemistry is valuable for developing prodrugs, targeting specific proteins, and studying protein interactions and metabolic pathways. The Boc-protecting group stabilizes the molecule during synthesis, preventing unwanted reactions. No clinical trials or regulatory approvals have been documented for this compound as a therapeutic agent. The compound is commercially available as a research-grade chemical, supplied for laboratory synthesis and biochemical research.
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| Molecular Formula |
C7H13NO5
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|---|---|
| Molecular Weight |
191.18
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| Exact Mass |
191.079
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| CAS # |
42989-85-5
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| PubChem CID |
2755974
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| Appearance |
White to off-white solid powder
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| Density |
1.2±0.1 g/cm3
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| Melting Point |
~115 °C (dec.)
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| Index of Refraction |
1.460
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| LogP |
1.04
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
13
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| Complexity |
196
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(C)(OC(NOCC(O)=O)=O)C
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| InChi Key |
QBXODCKYUZNZCY-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H13NO5/c1-7(2,3)13-6(11)8-12-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
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| Chemical Name |
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetic acid
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2307 mL | 26.1534 mL | 52.3067 mL | |
| 5 mM | 1.0461 mL | 5.2307 mL | 10.4613 mL | |
| 10 mM | 0.5231 mL | 2.6153 mL | 5.2307 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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