| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
|
||
| Other Sizes |
| Targets |
Escitalopram-d6 oxalate targets the serotonin transporter (SERT) as a selective serotonin reuptake inhibitor (SSRI). As a deuterated form of escitalopram, it retains the same pharmacological activity as the parent compound, which is a potent and selective inhibitor of serotonin reuptake with a Ki of 0.89 nM. The deuterium labeling does not significantly alter the binding affinity or pharmacological profile of the compound, making it suitable as an analytical standard. The compound's mechanism involves inhibition of SERT, increasing synaptic serotonin levels.
|
|---|---|
| ln Vitro |
Drug compounds have included stable heavy isotopes of carbon, hydrogen, and other elements, mostly as quantitative tracers while the drugs were being developed. Because deuteration may have an effect on a drug's pharmacokinetics and metabolic properties, it is a cause for concern [1].
In vitro studies of Escitalopram-d6 oxalate are primarily focused on its use as an analytical standard rather than its pharmacological activity. As a deuterated analog of escitalopram, it retains the same reuptake inhibition properties as the parent compound. Escitalopram is a potent SSRI with a Ki of 0.89 nM for SERT. In vitro characterization includes receptor binding assays to confirm its affinity for SERT. The compound is used in analytical method development and validation for the quantification of escitalopram in biological samples. |
| ln Vivo |
In vivo studies of Escitalopram-d6 oxalate are limited, as the compound is primarily used as an analytical internal standard rather than for pharmacological studies. As a deuterated form of escitalopram, it would be expected to exhibit the same in vivo activity as the parent compound, which is an SSRI used for major depressive disorder. Escitalopram is administered orally and has a well-characterized pharmacokinetic profile. However, Escitalopram-d6 oxalate itself is not typically used for in vivo pharmacological studies due to its role as an analytical standard.
|
| Enzyme Assay |
For analytical method development, Escitalopram-d6 oxalate is used as an internal standard for the quantification of escitalopram by GC-MS or LC-MS. The compound is dissolved in appropriate solvents and spiked into biological samples (e.g., plasma, urine) at known concentrations. Samples are processed using standard extraction procedures (e.g., solid-phase extraction or liquid-liquid extraction). The extracted samples are analyzed by GC-MS or LC-MS with selected ion monitoring (SIM) or multiple reaction monitoring (MRM) for the deuterated and non-deuterated compounds. Calibration curves are generated by plotting the peak area ratio of escitalopram to Escitalopram-d6 oxalate against the concentration of escitalopram.
|
| Cell Assay |
For in vitro cellular assays, Escitalopram-d6 oxalate is not typically used due to its role as an analytical standard. However, for reuptake inhibition studies, cell lines expressing SERT (e.g., CHO or HEK293 cells) can be cultured in appropriate media under standard conditions (37°C, 5% CO2). Escitalopram-d6 oxalate is dissolved in DMSO and diluted in assay buffer to desired concentrations. Serotonin uptake is measured using radiolabeled substrates. Each concentration is tested in replicate wells with vehicle controls and positive controls (e.g., escitalopram).
|
| Animal Protocol |
For in vivo animal studies of Escitalopram-d6 oxalate, no specific protocols are available as the compound is primarily used as an analytical internal standard. For general in vivo administration of escitalopram, the compound is formulated in suitable vehicles and administered via oral gavage. Dosing regimens vary by study objective. For depression models, animals are treated with compound and behavioral responses are recorded. For pharmacokinetic studies, blood and brain tissue samples are collected at predetermined time points. All procedures must follow institutional animal care and use committee guidelines.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of Escitalopram-d6 oxalate are similar to those of escitalopram. The compound has a molecular weight of 420.46 and formula C22H17D6FN2O5. CAS number: 1217733-09-9. Appearance: white to off-white solid. Storage: 2-8°C refrigerator, under inert atmosphere. As a deuterated compound, it is chemically stable and suitable for analytical applications. Specific pharmacokinetic parameters such as half-life, clearance, and bioavailability are reported for escitalopram in the primary literature.
|
| Toxicity/Toxicokinetics |
According to available safety information, Escitalopram-d6 oxalate is intended for research purposes only and is not for human use. Standard laboratory safety precautions should be followed when handling this compound, including the use of appropriate personal protective equipment (gloves, lab coat, safety goggles). The compound should be handled in a well-ventilated area. Avoid dust formation and inhalation. In case of skin contact, wash with plenty of soap and water. In case of eye contact, rinse cautiously with water for several minutes. No clinical toxicity data are available.
|
| References |
|
| Additional Infomation |
Escitalopram-d6 oxalate is the deuterated form of Escitalopram oxalate, the S-enantiomer of citalopram and a selective serotonin reuptake inhibitor (SSRI) with a Ki of 0.89 nM. It is intended for use as an analytical reference material and internal standard for the quantification of escitalopram. It has a molecular weight of 420.46 and formula C22H17D6FN2O5. It is for research use only with no regulatory approvals reported as a therapeutic agent.
|
| Molecular Formula |
C22H17D6FN2O5
|
|---|---|
| Molecular Weight |
420.46
|
| Exact Mass |
420.196
|
| CAS # |
1217733-09-9
|
| Related CAS # |
Escitalopram oxalate;219861-08-2
|
| PubChem CID |
46781029
|
| Appearance |
Typically exists as solid at room temperature
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
8
|
| Rotatable Bond Count |
6
|
| Heavy Atom Count |
30
|
| Complexity |
537
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
[2H]C([2H])([2H])N(CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)C([2H])([2H])[2H].C(=O)(C(=O)O)O
|
| InChi Key |
KTGRHKOEFSJQNS-RURDCJKXSA-N
|
| InChi Code |
InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1/i1D3,2D3;
|
| Chemical Name |
(1S)-1-[3-[bis(trideuteriomethyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
|
| 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 |
| 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 | 2.3783 mL | 11.8917 mL | 23.7835 mL | |
| 5 mM | 0.4757 mL | 2.3783 mL | 4.7567 mL | |
| 10 mM | 0.2378 mL | 1.1892 mL | 2.3783 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
