| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
(±)-Boc-α-phosphonoglycine trimethyl ester does not have a specific pharmacological target. It is a synthetic intermediate and biochemical reagent rather than a therapeutic agent. The compound may be used in the synthesis of phosphonate-containing drugs or as a precursor for the preparation of phosphonic acid analogs of amino acids. These analogs can act as enzyme inhibitors, particularly of metalloproteases or other enzymes that recognize phosphate or carboxylate groups.
|
|---|---|
| ln Vitro |
In vitro activity of (±)-Boc-α-phosphonoglycine trimethyl ester is not relevant as a pharmacological endpoint, as the compound is a synthetic intermediate rather than a bioactive molecule. Its utility lies in its chemical reactivity, particularly in the formation of carbon-phosphorus bonds and the synthesis of phosphonate-containing compounds. The compound may be used in vitro in enzyme assays as a substrate or inhibitor after deprotection and conversion to the active phosphonic acid form.
|
| ln Vivo |
(±)-Boc-α-phosphonoglycine trimethyl ester has no reported in vivo pharmacological activity. It is not intended for therapeutic use and is classified as a research chemical. If administered in vivo, it would likely be metabolized or hydrolyzed to inactive or reactive intermediates. The compound's primary value is in chemical synthesis and medicinal chemistry research, not in direct biological applications.
|
| Enzyme Assay |
In vitro enzyme/receptor binding assays for (±)-Boc-α-phosphonoglycine trimethyl ester would involve using the compound as a precursor for the synthesis of phosphonate-containing enzyme inhibitors. After deprotection of the Boc group and hydrolysis of the ester groups, the resulting α-aminophosphonic acid can be evaluated for inhibition of enzymes such as metalloproteases, aminopeptidases, or other phosphonate-sensitive targets. Binding affinity can be assessed using enzyme inhibition assays with colorimetric or fluorometric substrates.
|
| Cell Assay |
In vitro cell-based assays for (±)-Boc-α-phosphonoglycine trimethyl ester are not typically performed, as the compound is a synthetic intermediate rather than a bioactive molecule. If used in cell-based studies, the compound would need to be deprotected to the active phosphonic acid form. Cytotoxicity and cellular uptake studies may be conducted for phosphonate-containing drug candidates derived from this intermediate. Standard cell culture protocols with appropriate cell lines and MTT or CellTiter-Glo assays would be employed.
|
| Animal Protocol |
In vivo animal studies for (±)-Boc-α-phosphonoglycine trimethyl ester are not conducted for the compound itself, as it is a research intermediate rather than a therapeutic agent. If phosphonate-containing drugs derived from this intermediate are developed, they would be evaluated in animal models appropriate for the specific disease indication. Standard in vivo protocols would include pharmacokinetic, efficacy, and toxicology studies in rodents and non-rodent species.
|
| ADME/Pharmacokinetics |
The pharmacokinetic properties of (±)-Boc-α-phosphonoglycine trimethyl ester have not been characterized. As a synthetic intermediate, it is not intended for in vivo administration. If administered, the compound would likely undergo rapid hydrolysis of the ester groups and deprotection of the Boc group, yielding the corresponding phosphonic acid. Phosphonates are generally poorly absorbed orally and are rapidly excreted renally. No specific PK data are available.
|
| Toxicity/Toxicokinetics |
The toxicity profile of (±)-Boc-α-phosphonoglycine trimethyl ester has not been systematically evaluated. As a research chemical, it is handled with standard laboratory precautions. The compound may be irritating to skin, eyes, and respiratory tract. No specific toxicology data are available. Standard safety assessments would include acute toxicity, skin and eye irritation, and mutagenicity testing. The compound is for research use only and is not intended for human or veterinary use.
|
| Additional Infomation |
(±)-Boc-α-phosphonoglycine trimethyl ester is a synthetic organic compound used as a biochemical reagent and synthetic intermediate. It is a protected phosphonoglycine derivative with a Boc-protected amino group and trimethyl ester phosphonate. The compound is employed in organic synthesis for the preparation of α-amino phosphonates, which are important pharmacophores in medicinal chemistry. It is not approved for clinical use and is available only for research purposes. Standard handling precautions for organic chemicals should be observed.
|
| Molecular Formula |
C10H20NO7P
|
|---|---|
| Molecular Weight |
297.24
|
| Exact Mass |
297.097
|
| CAS # |
89524-98-1
|
| PubChem CID |
397380
|
| Appearance |
White to off-white solid powder
|
| Density |
1.2±0.1 g/cm3
|
| Boiling Point |
398.6±37.0 °C at 760 mmHg
|
| Melting Point |
67-71ºC
|
| Flash Point |
194.9±26.5 °C
|
| Vapour Pressure |
0.0±0.9 mmHg at 25°C
|
| Index of Refraction |
1.446
|
| LogP |
1.39
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
7
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
19
|
| Complexity |
369
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O=C(NC(P(OC)(OC)=O)C(OC)=O)OC(C)(C)C
|
| InChi Key |
LJHAPRKTPAREGO-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C10H20NO7P/c1-10(2,3)18-9(13)11-7(8(12)15-4)19(14,16-5)17-6/h7H,1-6H3,(H,11,13)
|
| Chemical Name |
methyl 2-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
|
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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) |
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
|
|---|---|
| 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 | 3.3643 mL | 16.8214 mL | 33.6428 mL | |
| 5 mM | 0.6729 mL | 3.3643 mL | 6.7286 mL | |
| 10 mM | 0.3364 mL | 1.6821 mL | 3.3643 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
