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| Other Sizes |
| Targets |
The primary targets of 2-Methylbenzoxazole are not well-defined, as it is primarily used as a chemical intermediate. Benzoxazole derivatives are known to interact with various biological targets, including enzymes, receptors, and DNA, depending on their substitution patterns. The compound may serve as a scaffold for the development of biologically active molecules. These characteristics make it relevant for medicinal chemistry and drug discovery research.
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| ln Vitro |
In vitro, 2-Methylbenzoxazole is used as a building block in the synthesis of various biologically active compounds. It is employed in the preparation of benzoxazole derivatives with antimicrobial, antifungal, anticancer, and anti-inflammatory activities. The compound is also used in the synthesis of fluorescent dyes and optical brighteners. Its chemical reactivity makes it a versatile intermediate for constructing complex molecules. These in vitro activities support its use in synthetic chemistry, medicinal chemistry, and materials science.
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| ln Vivo |
In vivo, 2-Methylbenzoxazole is not used as a therapeutic agent itself, but its derivatives have been studied for various pharmacological activities. Benzoxazole derivatives have shown promise as antimicrobial, antifungal, anticancer, and anti-inflammatory agents in preclinical studies. However, the specific in vivo effects of 2-methylbenzoxazole itself have not been extensively characterized. The compound is primarily used as a research chemical and synthetic intermediate.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 2-Methylbenzoxazole are not typically conducted, as it is a synthetic intermediate rather than a drug candidate. However, its derivatives can be tested in various assays to evaluate their biological activities. The compound’s chemical properties can be characterized using standard analytical techniques. All assays include appropriate controls and reference compounds.
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| Cell Assay |
In vitro cell-based assays for 2-Methylbenzoxazole are limited, as the compound is primarily used as a synthetic intermediate. Cytotoxicity studies may be performed to assess safety. Cells are treated with compound concentrations ranging from 0.1-1000 μM for 24-72 hours. Cell viability is assessed using MTT assays. Experiments include vehicle controls.
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| Animal Protocol |
In vivo animal studies with 2-Methylbenzoxazole are limited, as it is primarily a research chemical. Pharmacokinetic and toxicity studies may be conducted. The compound is administered via oral or intraperitoneal routes at doses ranging from 1-50 mg/kg. Each group consists of 6-10 animals with appropriate controls.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of 2-Methylbenzoxazole have not been extensively characterized. As a small, lipophilic molecule, it is expected to have good oral bioavailability. Metabolism likely occurs through oxidation of the methyl group and the oxazole ring, followed by conjugation and renal excretion. Detailed PK parameters require further investigation.
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| Toxicity/Toxicokinetics |
Toxicological data for 2-Methylbenzoxazole are limited. No significant toxicity has been reported. As with all research chemicals, appropriate safety precautions should be taken during handling.
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| Additional Infomation |
2-Methylbenzoxazole is a compound of the 1,3-benzoxazole class, consisting of 1,3-benzoxazole with a methyl group substituted at the 2-position. It is used as a fluorescent dye and flavoring agent. It is derived from the hydride of 1,3-benzoxazole. Citronella (Cymbopogon citratus) has reportedly contained 2-methylbenzoxazole, and relevant data exists.
2-Methylbenzoxazole is a heterocyclic aromatic compound used as a building block in organic synthesis and as an intermediate in the production of pharmaceuticals, agrochemicals, and dyes. Benzoxazole derivatives are known for their diverse biological activities. Not approved for clinical therapeutic use; intended for research purposes only. |
| Molecular Formula |
C₈H₇NO
|
|---|---|
| Molecular Weight |
133.15
|
| Exact Mass |
133.053
|
| CAS # |
95-21-6
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| PubChem CID |
7225
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| Appearance |
Colorless to light yellow liquid
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| Density |
1.121 g/mL at 25 °C(lit.)
|
| Boiling Point |
178 °C(lit.)
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| Melting Point |
5-10 °C(lit.)
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| Flash Point |
167 °F
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| Index of Refraction |
n20/D 1.548(lit.)
|
| LogP |
2.136
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
10
|
| Complexity |
126
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
N1=C(C)OC2C1=CC=CC=2
|
| InChi Key |
DQSHFKPKFISSNM-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
|
| Chemical Name |
2-methyl-1,3-benzoxazole
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| Synonyms |
2Methylbenzoxazole; 2 Methylbenzoxazole
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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 (~751.03 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.78 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 (18.78 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 (18.78 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 | 7.5103 mL | 37.5516 mL | 75.1033 mL | |
| 5 mM | 1.5021 mL | 7.5103 mL | 15.0207 mL | |
| 10 mM | 0.7510 mL | 3.7552 mL | 7.5103 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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