| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Methyl 3-phenylpropanoate does not have a well-defined pharmacological target, as it is primarily a flavoring agent and metabolite. It may interact with various enzymes and receptors as a xenobiotic, but its specific binding targets have not been fully characterized. The compound's ester group makes it susceptible to hydrolysis by esterases. It is not used as a therapeutic agent.
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|---|---|
| ln Vitro |
Methyl 3-phenylpropanoate does not possess significant pharmacological activity as a pure compound in typical in vitro assays, as it is primarily used as a flavoring agent and chemical intermediate. Studies may involve evaluating its use as a flavoring agent or its presence as a metabolite in biological samples. The compound is used as an intermediate in organic synthesis and pharmaceuticals. It is not studied for specific biological activities.
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| ln Vivo |
In vivo activity of Methyl 3-phenylpropanoate is related to its role as a human metabolite and flavoring agent. It is metabolized by the body and excreted. However, the compound is not used therapeutically, and comprehensive in vivo studies evaluating its pharmacokinetic properties, efficacy, and safety are limited. Its toxicity profile is primarily related to its use as a flavoring agent.
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| Enzyme Assay |
In vitro enzyme/receptor binding experiments for Methyl 3-phenylpropanoate are not typical, as it is a flavoring agent rather than a pharmacologically active compound. Studies may involve measuring its presence as a metabolite in biological samples. Its chemical properties are characterized using standard analytical methods such as GC and HPLC. The compound is also used as a reference standard in analytical chemistry.
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| Cell Assay |
In vitro cellular experiments for Methyl 3-phenylpropanoate are not typical, as it is a flavoring agent rather than a pharmacologically active compound. The compound may be used in studies to evaluate its cytotoxicity or its metabolism in cell lines. However, comprehensive in vitro cellular studies are limited. The compound's ester group can be hydrolyzed by cellular esterases.
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| Animal Protocol |
In vivo animal experiments for Methyl 3-phenylpropanoate are not typical, as it is a flavoring agent rather than a drug candidate. Studies may involve administering the compound to animals to study its metabolism. However, comprehensive in vivo studies evaluating its pharmacokinetic properties are limited.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of Methyl 3-phenylpropanoate have not been extensively characterized. With a molecular weight of 164.20, the compound is expected to have moderate lipophilicity. It has a boiling point of 216.5°C and a density of 0.9896 g/cm³ at 14°C. The compound is soluble in DMSO (100 mg/mL). Detailed pharmacokinetic studies are limited.
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| Toxicity/Toxicokinetics |
Toxicological data for Methyl 3-phenylpropanoate are limited. As an ester, it may cause skin and eye irritation. The compound should be handled with care, and standard safety protocols for handling esters should be followed, including the use of personal protective equipment and working in a well-ventilated area. The toxicological properties of this substance have not been fully investigated.
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| Additional Infomation |
Methyl 3-phenylpropionate is a methyl ester formed by the condensation of the carboxyl group of 3-phenylpropionic acid with methanol. It is a volatile oil component, flavoring agent, and human metabolite. It is a methyl ester belonging to the benzene family of compounds. Its function is related to 3-phenylpropionic acid. Methyl 3-phenylpropionate has been reported to be found in yarrow (Achillea abrotanoides), pepper (Piper lolot), and other organisms with relevant data.
Methyl 3-phenylpropanoate is a research compound that has not entered clinical trials or received regulatory approval for therapeutic use. It is primarily used as a flavoring agent and as an intermediate in organic synthesis and pharmaceuticals. The compound is also a human metabolite and is known as methyl hydrocinnamate. Its applications are primarily in the flavor, fragrance, and chemical industries. |
| Molecular Formula |
C₁₀H₁₂O₂
|
|---|---|
| Molecular Weight |
164.20
|
| Exact Mass |
164.083
|
| CAS # |
103-25-3
|
| PubChem CID |
7643
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.0±0.1 g/cm3
|
| Boiling Point |
238.5±0.0 °C at 760 mmHg
|
| Flash Point |
100.0±0.0 °C
|
| Vapour Pressure |
0.0±0.4 mmHg at 25°C
|
| Index of Refraction |
1.502
|
| LogP |
2.26
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
12
|
| Complexity |
137
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O(C([H])([H])[H])C(C([H])([H])C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O
|
| InChi Key |
RPUSRLKKXPQSGP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
|
| Chemical Name |
methyl 3-phenylpropanoate
|
| Synonyms |
Methyl 3phenylpropanoate; Methyl 3 phenylpropanoate
|
| 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) |
DMSO : ~100 mg/mL (~609.01 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (15.23 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 25.0 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: ≥ 2.5 mg/mL (15.23 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 25.0 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: ≥ 2.5 mg/mL (15.23 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 | 6.0901 mL | 30.4507 mL | 60.9013 mL | |
| 5 mM | 1.2180 mL | 6.0901 mL | 12.1803 mL | |
| 10 mM | 0.6090 mL | 3.0451 mL | 6.0901 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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