| Size | Price | Stock | Qty |
|---|---|---|---|
| 1mg |
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| 5mg |
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| 10mg | |||
| Other Sizes |
| Targets |
alpha1A-adrenoceptor (agonist, pKi=4.70); alpha1B-adrenoceptor (agonist, pKi=4.87); alpha1D-adrenoceptor (agonist, pKi=5.86)
|
|---|---|
| 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].
No specific in vitro assays for the deuterated form are provided. The non-deuterated parent (R)-(-)-Phenylephrine hydrochloride is a selective alpha1-adrenoceptor agonist with pKi values of 5.86, 4.87, and 4.70 for alpha1D, alpha1B, and alpha1A receptors respectively. Deuterium labeling provides a distinct mass signature for analytical quantification. |
| ln Vivo |
Cellular activity data for the deuterated form are not specifically reported. The non-deuterated Phenylephrine acts on alpha1-adrenergic receptors in vascular smooth muscle cells, activating Gq-coupled signaling pathways leading to phospholipase C activation, IP3-mediated calcium release, and vasoconstriction. It is used clinically as a decongestant and vasopressor.
|
| Enzyme Assay |
Radioligand binding assays for alpha1-adrenoceptor subtypes are performed using membrane preparations from CHO or HEK-293 cells expressing human alpha1A, alpha1B, or alpha1D receptors. [3H]-prazosin is used as the radioligand. Test compound is incubated with membranes at varying concentrations for 60 min at 25degC. Bound radioligand is separated by filtration through glass fiber filters and counted by scintillation. pKi values are calculated from competition curves.
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| Cell Assay |
Cell-based functional assays for alpha1-adrenergic agonism use HEK-293 cells expressing human alpha1A, alpha1B, or alpha1D receptors. Cells are loaded with calcium-sensitive fluorescent dye (e.g., Fluo-4) and treated with serial dilutions of Phenylephrine-d3 (or non-deuterated reference). Receptor activation induces intracellular calcium increase measured by fluorescence. Potency (pEC50) is determined from concentration-response curves.
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| Animal Protocol |
In vivo animal studies with Phenylephrine-2,4,6-d3 are not typically performed as it is primarily an analytical internal standard. Pharmacokinetic studies using the deuterated compound as a tracer involve intravenous or oral administration to rats or dogs, followed by blood collection at multiple time points. LC-MS/MS analysis quantifies the labeled compound to determine absorption and elimination parameters.
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| ADME/Pharmacokinetics |
The deuterated form is designed as an analytical internal standard for LC-MS/MS quantification of Phenylephrine in biological matrices such as plasma and urine. It exhibits identical chromatographic retention time as the non-deuterated compound but a distinct mass due to three deuterium atoms at positions 2,4,6 of the aromatic ring. This allows precise and accurate quantification without isotopic interference for pharmacokinetic studies.
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| Toxicity/Toxicokinetics |
As an analytical standard, Phenylephrine-2,4,6-d3 hydrochloride is not intended for therapeutic use and thus toxicology studies are not performed on the labeled compound. The non-deuterated Phenylephrine has an established clinical safety profile as an approved decongestant and vasopressor, with common side effects including hypertension, reflex bradycardia, and headache.
|
| References |
|
| Additional Infomation |
Phenylephrine-2,4,6-d3 hydrochloride is a stable isotope-labeled internal standard used exclusively for research and bioanalytical applications. The parent drug Phenylephrine is a selective alpha1-adrenergic receptor agonist widely used as a decongestant in over-the-counter cold and allergy medications, and as a vasopressor in clinical settings. The deuterated version is essential for accurate quantitation in pharmacokinetic studies.
|
| Molecular Formula |
C9H11D3CLNO2
|
|---|---|
| Molecular Weight |
206.68
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| Exact Mass |
206.09
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| CAS # |
1276197-50-2
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| Related CAS # |
Phenylephrine hydrochloride;61-76-7
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| PubChem CID |
119090959
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| Appearance |
White to off-white solid powder
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
13
|
| Complexity |
130
|
| Defined Atom Stereocenter Count |
1
|
| SMILES |
[2H]C1=CC(=C(C(=C1[C@H](CNC)O)[2H])O)[2H].Cl
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| InChi Key |
OCYSGIYOVXAGKQ-TVZTYWMASA-N
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| InChi Code |
InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1/i3D,4D,5D;
|
| Chemical Name |
2,4,6-trideuterio-3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
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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: Please store this product in a sealed and protected environment, 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)
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| Solubility (In Vitro) |
DMSO: ~125 mg/mL (~604.8 mM; with ultrasonication)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (6.05 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 (12.5 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: ≥ 1.25 mg/mL (6.05 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 (12.5 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: ≥ 1.25 mg/mL (6.05 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 (12.5 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 | 4.8384 mL | 24.1920 mL | 48.3840 mL | |
| 5 mM | 0.9677 mL | 4.8384 mL | 9.6768 mL | |
| 10 mM | 0.4838 mL | 2.4192 mL | 4.8384 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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