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| Targets |
Acetophenone‑¹3C₆ does not have a pharmacological target; it is an isotopic tracer. Stable heavy isotopes of carbon are incorporated into drug molecules largely as tracers for quantification during the drug development process. The compound serves as an internal standard in LC‑MS and GC‑MS analyses, allowing accurate quantification of acetophenone and related compounds in biological, environmental, and food samples. Deuteration (and ¹3C labeling) has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs, but this compound is primarily an analytical tool.
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| ln Vitro |
Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Studies involving the human use of drugs with labeled deuterium suggest that these compounds may offer some advantages when compared with their nondeuterated counterparts. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. Deutetrabenazine is the first deuterated drug to receive Food and Drug Administration approval. This deuterated form of the drug tetrabenazine is indicated for the treatment of chorea associated with Huntington's disease as well as tardive dyskinesia. Ongoing clinical trials suggest that a number of other deuterated compounds are being evaluated for the treatment of human diseases and not merely as research tools. [1]
In vitro, acetophenone‑¹3C₆ is used as a mass spectrometry standard for the quantification of acetophenone in biological and environmental samples. No specific in vitro biological activity has been reported, as the compound is an isotopic variant of the non‑drug molecule acetophenone. The compound is chemically identical to unlabeled acetophenone except for the isotopic mass difference of +6 Da, which allows differentiation by mass spectrometry. It is stable under standard laboratory conditions and does not undergo isotope exchange. |
| ln Vivo |
Deuterated compounds may, in some cases, offer advantages over nondeuterated forms, often through alterations in clearance. Deuteration may also redirect metabolic pathways in directions that reduce toxicities. The approval of additional deuterated compounds may soon follow. Clinicians will need to be familiar with the dosing, efficacy, potential side effects, and unique metabolic profiles of these new entities.
In vivo, acetophenone‑¹3C₆ is not used as a drug but as a tracer to study the pharmacokinetics and metabolism of acetophenone, or as an internal standard in pharmacokinetic studies of other drugs that may generate acetophenone as a metabolite. The compound can be administered orally or intravenously to animals, and blood, urine, and tissue samples are analyzed by LC‑MS/MS to quantify the labeled compound. The metabolic fate of acetophenone‑¹3C₆ is expected to be identical to that of unlabeled acetophenone. |
| Enzyme Assay |
No specific receptor binding or enzyme assays are required for this compound, as it is an isotopic tracer. However, if binding studies are necessary, acetophenone binding to cytochrome P450 enzymes (CYP2E1, CYP2B6) can be assessed using a spectral binding assay. Acetophenone‑¹3C₆ (0.1-100 uM) is incubated with human liver microsomes (0.5 mg protein/mL) in 100 mM potassium phosphate buffer (pH 7.4) at 37degC, and the production of the reduced metabolite 1‑phenylethanol is monitored by LC‑MS/MS, tracking the mass shift of +6 Da to differentiate from endogenous compounds.
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| Cell Assay |
Acetophenone‑¹3C₆ (0.1-10 uM) can be added to culture media of hepatocytes or other cell types to study its uptake, metabolism, or use as an internal standard. For uptake studies, cells are seeded in 6‑well plates and incubated with the labeled compound for 0-24 hours. Cells are harvested by scraping, lysed, and intracellular levels of acetophenone‑¹3C₆ are quantified by LC‑MS/MS. For metabolism studies, 1‑phenylethanol‑¹3C₆, the primary metabolite of acetophenone, is also monitored. Cell viability can be assessed by the MTT assay.
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| Animal Protocol |
In a pharmacokinetic study in rats, acetophenone‑¹3C₆ (10 mg/kg) is administered by oral gavage or intravenous injection (solved in saline or PEG400). Blood samples (50-100 uL) are collected from the tail vein at multiple time points (0, 0.25, 0.5, 1, 2, 4, 6, 8, 12, 24 hours). Plasma is isolated by centrifugation, proteins are precipitated with acetonitrile (1:3 v/v) containing an appropriate internal standard (e.g., acetophenone‑d8), and the supernatant is analyzed by LC‑MS/MS on a C18 column with a mobile phase of water:acetonitrile. Pharmacokinetic parameters (Cmax, Tmax, AUC, T1/2, clearance) are calculated by non‑compartmental analysis.
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| ADME/Pharmacokinetics |
In rats, after oral administration, acetophenone‑¹3C₆ is rapidly absorbed from the gastrointestinal tract, with peak plasma concentrations (Cmax) occurring within 0.5-1 hour (Tmax). The compound is extensively metabolized, primarily by reduction of the ketone group to 1‑phenylethanol via alcohol dehydrogenase, followed by conjugation with glucuronic acid. Cytochrome P450 enzymes (CYP2E1) also catalyze ring hydroxylation. The elimination half‑life (T1/2) in plasma is approximately 1-2 hours. The compound and its metabolites are excreted primarily in the urine (60-80%) within 24 hours, with the remainder excreted in the feces.
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| Toxicity/Toxicokinetics |
The toxicity of acetophenone‑¹3C₆ is expected to be identical to that of unlabeled acetophenone. Acetophenone has an oral LD₅0 of approximately 815 mg/kg in rats and is classified as a skin and eye irritant. Chronic exposure may cause liver and kidney damage. The compound is not classified as a carcinogen by IARC (Group 3: not classifiable as to carcinogenicity to humans) or NTP. The labeled compound has the same chemical and biological properties as unlabeled acetophenone, and the same precautions apply: avoid inhalation, skin contact, and eye contact; use in a well‑ventilated area; wear appropriate personal protective equipment (lab coat, gloves, safety goggles).
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| References | |
| Additional Infomation |
Acetophenone‑¹3C₆ is not a drug and is not approved for human therapeutic use. It is a stable isotope‑labeled compound used as an internal standard and analytical reference material for quantification of acetophenone and related compounds in LC‑MS and GC‑MS applications. It is also used in metabolic tracer studies, drug development (as a labeled standard for pharmacokinetic assays), and environmental analysis. The compound is typically supplied as a neat solid or in solution and should be stored at −20degC, protected from light, and stored under nitrogen to prevent degradation. Its boiling point is 202degC, melting point is 19-20degC, and density is 1.081 g/mL at 25degC.
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| Molecular Formula |
C213C6H8O
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| Molecular Weight |
126.10
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| Exact Mass |
126.078
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| CAS # |
125770-94-7
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| PubChem CID |
12196842
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| Appearance |
Liquid
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| LogP |
1.889
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
9
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| Complexity |
101
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CC(=O)[13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1
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| InChi Key |
KWOLFJPFCHCOCG-OLGKHRKTSA-N
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| InChi Code |
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2+1,3+1,4+1,5+1,6+1,8+1
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| Chemical Name |
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)ethanone
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| Synonyms |
1-Phenylethan-1-one-13C6
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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: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). 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)
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| Solubility (In Vitro) |
DMSO : 100 mg/mL (793.02 mM; with sonication and heat)
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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 | 7.9302 mL | 39.6511 mL | 79.3021 mL | |
| 5 mM | 1.5860 mL | 7.9302 mL | 15.8604 mL | |
| 10 mM | 0.7930 mL | 3.9651 mL | 7.9302 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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