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| Targets |
4-Chlorophenylacetic acid is a potent aromatase inhibitor that antagonizes estrogen signaling. By inhibiting aromatase, it blocks the conversion of androstenedione to estrone, reducing estrogen levels. This mechanism underlies its potential anticancer activity in estrogen-sensitive cancers. It may also act as an antitumor differentiation inducer.
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| ln Vitro |
4-Chlorophenylacetic acid is a potent aromatase inhibitor and antagonizes estrogen signaling. It is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. It possesses anticancer properties and may be useful in the prevention or treatment of estrogen-sensitive breast cancer. It can also provide carbon and energy for Pseudomonas sp. strain CBS3.
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| ln Vivo |
In vivo, 4-chlorophenylacetic acid may have therapeutic potential in neuroblastoma and estrogen-sensitive breast cancer. As an aromatase inhibitor, it may reduce estrogen levels and inhibit estrogen-dependent tumor growth. Further in vivo studies are needed to characterize its pharmacokinetic and pharmacodynamic properties, as well as its efficacy and safety profile.
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| Enzyme Assay |
Non-cell-based assays for 4-chlorophenylacetic acid include aromatase inhibition assays using purified aromatase enzyme and radiolabeled androstenedione substrate. The enzyme is incubated with substrate in the presence of various concentrations of the compound, and aromatase activity is measured by detecting the formation of estrone. Standard analytical methods including HPLC, NMR, and mass spectrometry are used for compound characterization and purity assessment.
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| Cell Assay |
Cell-based assays for 4-chlorophenylacetic acid use various cancer cell lines to assess its anticancer and differentiation-inducing activities. Estrogen-sensitive breast cancer cell lines are used to assess anti-estrogenic effects. Neuroblastoma cell lines are used to assess differentiation-inducing activity. Cell viability, proliferation, and differentiation markers are measured. Cytotoxicity is assessed using standard cell viability assays.
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| Animal Protocol |
In vivo studies of 4-chlorophenylacetic acid are conducted in animal models of neuroblastoma and estrogen-sensitive breast cancer. The compound is administered via oral or intraperitoneal injection. Tumor growth, differentiation markers, and estrogen levels are assessed. Pharmacokinetic parameters are determined from blood samples. Further studies are needed to fully characterize its in vivo efficacy and safety.
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| ADME/Pharmacokinetics |
4-Chlorophenylacetic acid has a molecular formula of C₈H₇ClO₂ and a molecular weight of 170.59 g/mol. It appears as a white to cream colored powder with a melting point of 102-105°C. It is soluble in ethanol (100 mg/mL). It has a pKa of 4.19 at 25°C. Storage: sealed in dry, room temperature. It is a halogenated phenylacetic acid derivative.
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| Toxicity/Toxicokinetics |
Specific toxicity data for 4-chlorophenylacetic acid are limited. As a chemical compound, it may cause irritation to the skin, eyes, and respiratory tract. Standard laboratory safety practices should be followed when handling this compound. It is intended for research use only.
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| References | |
| Additional Infomation |
4-Chlorophenylacetic acid is a monocarboxylic acid, formed by replacing one methyl hydrogen atom in the acetic acid molecule with a 4-chlorophenyl group. It is an exogenous metabolite. It is a monocarboxylic acid belonging to the monochlorobenzene class of compounds. Functionally, it is related to acetic acid. It is the conjugate acid of 4-chlorophenylacetic acid ester.
4-Chlorophenylacetic acid has been reported to exist in the Chinese honeybee (Apis cerana), and relevant data are available for reference. 4-Chlorophenylacetic acid is a chlorinated phenylacetic acid that is an antitumor differentiation inducer and may be an effective therapeutic agent in neuroblastoma therapy. It is a potent aromatase inhibitor and antagonizes estrogen signaling. It possesses anticancer properties and may be useful in the prevention or treatment of estrogen-sensitive breast cancer. It is for research use only. |
| Molecular Formula |
C8H7CLO2
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|---|---|
| Molecular Weight |
170.59
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| Exact Mass |
170.013
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| CAS # |
1878-66-6
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| PubChem CID |
15880
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
294.1±15.0 °C at 760 mmHg
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| Melting Point |
102-105 °C(lit.)
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| Flash Point |
131.7±20.4 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.570
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| LogP |
2.1
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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 |
2
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| Heavy Atom Count |
11
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| Complexity |
139
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C([H])=C([H])C(=C([H])C=1[H])C([H])([H])C(=O)O[H]
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| InChi Key |
CDPKJZJVTHSESZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
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| Chemical Name |
2-(4-chlorophenyl)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) |
DMSO: 100 mg/mL (586.20 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.66 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 (14.66 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 (14.66 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 | 5.8620 mL | 29.3100 mL | 58.6201 mL | |
| 5 mM | 1.1724 mL | 5.8620 mL | 11.7240 mL | |
| 10 mM | 0.5862 mL | 2.9310 mL | 5.8620 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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