| Size | Price | Stock | Qty |
|---|---|---|---|
| 50mg |
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| Other Sizes |
| Targets |
Isobutyric acid-d6 does not have a biological target as it is an analytical standard rather than a therapeutic agent. The compound is used as a tracer and internal standard in mass spectrometry to quantify isobutyric acid levels in biological samples. Isobutyric acid (the non-deuterated form) is a short-chain fatty acid involved in various metabolic pathways. The deuterated form serves as a stable isotope-labeled analog for analytical purposes.
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|---|---|
| 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, Isobutyric acid-d6 is used as an internal standard for the quantification of isobutyric acid in biological samples by LC-MS/MS or GC-MS. The compound is added to samples at a known concentration, and the ratio of labeled to unlabeled isobutyric acid is measured to determine the concentration of the endogenous compound. The deuterated compound has identical chemical properties to the non-deuterated form but can be distinguished by mass spectrometry. |
| ln Vivo |
In vivo, Isobutyric acid-d6 is not administered as a therapeutic agent. It is used in metabolic studies to trace the fate of isobutyric acid in biological systems. The deuterated compound can be administered to animals to study the absorption, distribution, metabolism, and excretion of isobutyric acid. Its deuterium labeling allows for precise quantification by mass spectrometry. However, such studies are specialized and not routine.
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| Enzyme Assay |
Non-cell-based assays for Isobutyric acid-d6 involve analytical chemistry methods including LC-MS/MS and GC-MS for quantification in biological samples. The compound serves as an internal standard for the measurement of isobutyric acid and related metabolites. Calibration curves are generated using the compound. Its chemical properties (molecular weight 94.14, formula C₄H₂D₆O₂) are characterized by NMR and MS. The compound's stability in biological samples is evaluated.
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| Cell Assay |
Cellular assays for Isobutyric acid-d6 are not performed as the compound is an analytical standard. However, samples prepared using Isobutyric acid-d6 as an internal standard may be used in metabolic studies of cell cultures. Cells are treated with isobutyric acid or other compounds, and isobutyric acid-d6 is added to samples for quantification by mass spectrometry. The compound itself does not have biological activity.
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| Animal Protocol |
In vivo experiments with Isobutyric acid-d6 typically involve its use as a tracer or internal standard in metabolic studies. Animals are administered the deuterated compound via oral gavage or injection, and plasma, urine, or tissue samples are collected. The compound and its metabolites are quantified by LC-MS/MS or GC-MS. The deuterium labeling allows for precise tracking of the compound's fate in the body.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties are not applicable to Isobutyric acid-d6 as it is an analytical standard rather than a therapeutic agent. The compound is a stable isotope-labeled form of isobutyric acid with identical chemical properties to the non-deuterated form. Its stability in biological samples, extraction efficiency, and chromatographic behavior are characterized for analytical applications. No PK data are available as the compound is not a drug.
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| Toxicity/Toxicokinetics |
The toxicity of Isobutyric acid-d6 has not been evaluated as it is an analytical standard. Isobutyric acid (the non-deuterated form) is a short-chain fatty acid that can be irritating to the nose, throat, and lungs. The deuterated form is expected to have similar properties. The compound is handled with standard laboratory safety precautions. It is for research use only and is not intended for human consumption.
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| References | |
| Additional Infomation |
Isobutyric acid-d6 (CAS# 29054-08-8) is the deuterium labeled form of isobutyric acid with the molecular formula C₄H₂D₆O₂ and a molecular weight of 94.14. It is also known as 2-Methyl-d3-propionic-3,3,3-d3 acid and Isobutyric-d6 Acid. The compound is a stable isotope-labeled internal standard used in mass spectrometry-based quantification of isobutyric acid in biological and environmental systems. As of current knowledge, Isobutyric acid-d6 is not approved as a therapeutic agent.
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| Molecular Formula |
C4H2D6O2
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|---|---|
| Molecular Weight |
94.14
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| Exact Mass |
94.09
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| CAS # |
29054-08-8
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| Related CAS # |
Isobutanoic acid;79-31-2;Isobutyric acid-d7;223134-74-5
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| PubChem CID |
12241223
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
155.2±8.0 °C at 760 mmHg
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| Flash Point |
55.6±0.0 °C
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| Vapour Pressure |
1.6±0.6 mmHg at 25°C
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| Index of Refraction |
1.408
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| LogP |
0.59
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
1
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| Heavy Atom Count |
6
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| Complexity |
56.6
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| Defined Atom Stereocenter Count |
0
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| SMILES |
OC(C(C([2H])([2H])[2H])C([2H])([2H])[2H])=O
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| InChi Key |
KQNPFQTWMSNSAP-WFGJKAKNSA-N
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| InChi Code |
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i1D3,2D3
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| Chemical Name |
3,3,3-trideuterio-2-(trideuteriomethyl)propanoic 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) |
DMSO: 125 mg/mL (1327.81 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (22.09 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 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 20.8 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to 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: ≥ 2.08 mg/mL (22.09 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 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. 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. View More
Solubility in Formulation 3: ≥ 2.08 mg/mL (22.09 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 10.6225 mL | 53.1124 mL | 106.2248 mL | |
| 5 mM | 2.1245 mL | 10.6225 mL | 21.2450 mL | |
| 10 mM | 1.0622 mL | 5.3112 mL | 10.6225 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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