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| Targets |
Cetirizine D4 targets the histamine H1 receptor as a selective antagonist. As a deuterium-labeled analog of cetirizine, it retains the pharmacological activity of the parent compound. Cetirizine is a specific, orally active, and long-acting histamine H1-receptor antagonist. The deuterium substitution provides an analytical signature for tracking the compound in biological samples without significantly altering its receptor binding properties.
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| ln Vitro |
In vitro, Cetirizine D4 exhibits the same H1 receptor antagonism as cetirizine. The deuterium labeling does not significantly alter the chemical properties of the molecule. Cetirizine's antihistamine activity has been well-characterized in various cell-based assays. The compound's ability to block histamine-induced responses at the H1 receptor is maintained in the deuterated form. Its affinity for the H1 receptor and selectivity over other histamine receptor subtypes are preserved.
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| ln Vivo |
In vivo, Cetirizine D4 is used as an internal standard for analytical method development and validation. Cetirizine is a second-generation antihistamine used to treat allergic rhinitis, urticaria, and other allergic conditions. The deuterium labeling allows for precise quantification of cetirizine in biological samples using mass spectrometry. The compound's pharmacokinetic profile is expected to be similar to that of cetirizine due to the minimal effect of deuterium substitution on chemical properties.
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| Enzyme Assay |
In cell-free biochemical assays, Cetirizine D4 is used as an analytical standard for method development and validation. Its purity and molecular weight (392.91 g/mol) are characterized using analytical techniques such as HPLC and mass spectrometry. The compound's retention time and mass spectrometric properties are established for quantification purposes. Its stability under various conditions is assessed to ensure reliable analytical results.
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| Cell Assay |
Cellular assays for Cetirizine D4 are not typically performed, as the compound is used as an analytical standard rather than a biological agent. However, the activity of cetirizine, the parent compound, has been extensively characterized in cellular assays. Cetirizine's ability to antagonize H1 receptor-mediated signaling is assessed in cell lines expressing the receptor.
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| Animal Protocol |
Animal models for Cetirizine D4 are not typically used, as the compound is an analytical standard. However, cetirizine has been studied in various animal models of allergy and inflammation. The deuterium-labeled compound may be used in pharmacokinetic studies to track the disposition of cetirizine in biological samples.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for Cetirizine D4 are consistent with those of cetirizine. The compound has a molecular weight of 392.91 g/mol with a molecular formula of C21H25ClN2O3. The CAS number is 1219803-84-5. The deuterium labeling provides a unique analytical signature for quantification in biological samples. Standard handling procedures for analytical standards apply.
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| Toxicity/Toxicokinetics |
The toxicity profile of Cetirizine D4 is expected to be consistent with that of cetirizine, which is generally well-tolerated as a second-generation antihistamine. Standard safety precautions for handling pharmaceutical reference standards apply. The compound is for research use only and not for human use.
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| References | |
| Additional Infomation |
Cetirizine D4 is a deuterium-labeled form of cetirizine, a second-generation antihistamine and H1-receptor antagonist. It is used as an internal standard for analytical method development and validation. The compound has a molecular weight of 392.91 g/mol and formula C21H25ClN2O3. The CAS number is 1219803-84-5.
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| Molecular Formula |
C21H21D4CLN2O3
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|---|---|
| Molecular Weight |
392.9124
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| Exact Mass |
392.18
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| CAS # |
1219803-84-5
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| Related CAS # |
Cetirizine;83881-51-0;Cetirizine dihydrochloride;83881-52-1;Levocetirizine;130018-77-8;Levocetirizine dihydrochloride;130018-87-0;Cetirizine-d4 dihydrochloride;Cetirizine-d8 dihydrochloride;2070015-04-0
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| PubChem CID |
92044405
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| Appearance |
White to off-white solid powder
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| LogP |
3.024
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
27
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| Complexity |
443
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| Defined Atom Stereocenter Count |
0
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| SMILES |
[2H]C([2H])(C([2H])([2H])OCC(=O)O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
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| InChi Key |
ZKLPARSLTMPFCP-QZPARXMSSA-N
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| InChi Code |
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i14D2,15D2
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| Chemical Name |
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic 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 | 2.5451 mL | 12.7256 mL | 25.4511 mL | |
| 5 mM | 0.5090 mL | 2.5451 mL | 5.0902 mL | |
| 10 mM | 0.2545 mL | 1.2726 mL | 2.5451 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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