| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
2-Phenylbutanoic acid does not have a definitively established primary molecular target in conventional pharmacological terms. It is known to interact with proteins. The compound is used in the study of malignant lymphoma and HIV virus-related diseases, suggesting it may interact with targets involved in these pathological conditions. Its mechanism of action may involve modulation of protein function or cellular signaling pathways relevant to these diseases.
|
|---|---|
| ln Vitro |
In vitro activity of 2-Phenylbutanoic acid is primarily characterized through its interaction with proteins. It is used in research to study its effects on cellular processes related to malignant lymphoma and HIV-related diseases. The compound's specific in vitro potency (e.g., IC50 values) and detailed activity profiles are not extensively documented in the available literature. It is typically used as a research tool to investigate protein interactions and disease mechanisms.
|
| ln Vivo |
In vivo activity data for 2-Phenylbutanoic acid is currently limited in the available scientific literature. Its use in the study of malignant lymphoma and HIV virus-related diseases suggests potential in vivo relevance. However, specific in vivo pharmacological effects, efficacy in animal models, and therapeutic potential have not been extensively characterized. Further in vivo studies would be required to confirm its efficacy and safety in living organisms.
|
| Enzyme Assay |
In vitro enzyme/receptor binding experiments for 2-Phenylbutanoic acid would typically involve studying its interactions with proteins. Standard assays might include protein binding assays using techniques such as surface plasmon resonance (SPR) or isothermal titration calorimetry (ITC) to characterize binding affinity and stoichiometry. The compound could also be used in screening assays to identify specific protein targets. However, detailed experimental protocols are not specified in the available literature.
|
| Cell Assay |
In vitro cellular assays for 2-Phenylbutanoic acid would involve treating relevant cell lines (e.g., lymphoma cells or HIV-infected cells) with the compound. Cells would be cultured with varying concentrations of the compound for defined periods (e.g., 24-72 hours). Endpoints would include assessment of cell viability (MTT assay), proliferation, apoptosis, and potentially viral replication or protein expression. These experiments would characterize the compound's cellular effects and mechanism of action.
|
| Animal Protocol |
In vivo animal experiments for 2-Phenylbutanoic acid would typically involve using animal models of malignant lymphoma or HIV-related diseases. The compound would be administered via oral gavage or intraperitoneal injection at various doses for a defined period. Key endpoints would include tumor growth inhibition, viral load reduction, survival rates, and histopathological examination of tissues. However, specific in vivo protocols are not detailed in the available literature.
|
| ADME/Pharmacokinetics |
Pharmacokinetic (PK) properties of 2-Phenylbutanoic acid have not been systematically characterized. As a small monocarboxylic acid (molecular weight 164.20), it is expected to be absorbed from the gastrointestinal tract and distributed throughout the body. It likely undergoes metabolism and is excreted in urine. Specific PK parameters such as Cmax, Tmax, AUC, half-life, and bioavailability would need to be determined in future studies.
|
| Toxicity/Toxicokinetics |
Toxicological information for 2-Phenylbutanoic acid is not well documented. It is classified as a human heterologous metabolite, suggesting it may be present in the body under certain conditions. However, systematic toxicity studies including acute, subacute, and chronic toxicity assessments have not been published. As a research compound, standard laboratory safety practices should be followed when handling.
|
| Additional Infomation |
2-Phenylacetic acid (2-Ph-butyric acid) is a monocarboxylic acid, formed by the substitution of butyric acid at the 2-position with a phenyl group. It is a human heterologous metabolite. It belongs to the benzene family and is functionally related to butyric acid. 2-Ph-butyric acid is a metabolite found or produced in Escherichia coli (strains K12 and MG1655). It has also been reported to exist in maize, Artemisia plants, and other organisms with relevant data. See also: Phenylacetic acid (note moved to).
2-Phenylbutanoic acid is a research compound used as an industrial intermediate and in the study of malignant lymphoma and HIV virus-related diseases. It is a monocarboxylic acid that interacts with proteins. The compound is not a drug and has no clinical trials or approved therapeutic indications. It is available for laboratory research use only as a tool for studying protein interactions and disease mechanisms. |
| Molecular Formula |
C10H12O2
|
|---|---|
| Molecular Weight |
164.20
|
| Exact Mass |
164.083
|
| CAS # |
90-27-7
|
| Related CAS # |
90-27-7(FREE ACID)
|
| PubChem CID |
7012
|
| Appearance |
White to off-white solid powder
|
| Density |
1.1±0.1 g/cm3
|
| Boiling Point |
272.9±9.0 °C at 760 mmHg
|
| Melting Point |
47.5 °C
|
| Flash Point |
170.2±13.9 °C
|
| Vapour Pressure |
0.0±0.6 mmHg at 25°C
|
| Index of Refraction |
1.531
|
| LogP |
2.38
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
3
|
| Heavy Atom Count |
12
|
| Complexity |
148
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CCC(C1=CC=CC=C1)C(=O)O
|
| InChi Key |
OFJWFSNDPCAWDK-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
|
| Chemical Name |
2-phenylbutanoic acid
|
| 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)
|
|---|---|
| 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
