Physicochemical Properties
| Molecular Formula | C7H5NS |
| Molecular Weight | 135.18 |
| Exact Mass | 135.014 |
| CAS # | 95-16-9 |
| Related CAS # | Benzothiazole-d4;194423-51-3 |
| PubChem CID | 7222 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 227.0±9.0 °C at 760 mmHg |
| Melting Point | 2 °C(lit.) |
| Flash Point | 96.6±7.6 °C |
| Vapour Pressure | 0.1±0.4 mmHg at 25°C |
| Index of Refraction | 1.689 |
| LogP | 2.01 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 9 |
| Complexity | 105 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | N1C2C(=CC=CC=2)SC=1 |
| InChi Key | IOJUPLGTWVMSFF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H |
| Chemical Name | 1,3-benzothiazole |
| 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) |
Biological Activity
| Toxicity/Toxicokinetics |
Toxicity Data LC (rat) > 1,400 mg/m3/6h Non-Human Toxicity Values Intravenous LD50 in mouse = 95 mg/kg |
| References |
[1]. Biological Aspects of Emerging Benzothiazoles: A Short Review, Journal of Chemistry, vol. 2013, Article ID 345198, 12 pages, 2013. [2]. Immunotoxicity of Benzothiazole on Mytilus Edulis Following In Vitro Exposure of Hemocytes. J Xenobiot. 2016 Feb 10;5(2):5771. [3]. Benzothiazole derivatives bearing amide moiety: potential cytotoxic and apoptosis-inducing agents against cervical cancer. Anticancer Drugs. 2016;27(6):519-532. [4]. Push-pull benzothiazole derivatives as probes for detecting beta-amyloid plaques in Alzheimer's brains. Bioorg Med Chem. 2009;17(19):7002-7007. |
| Additional Infomation |
Benzothiazole is an organic heterobicyclic compound that is a fusion product between benzene and thiazole. The parent of the class of benzothiazoles. It has a role as a plant metabolite, a xenobiotic and an environmental contaminant. Benzothiazole has been reported in Camellia sinensis, Gymnodinium nagasakiense, and other organisms with data available. Benzothiazole is a metabolite found in or produced by Saccharomyces cerevisiae. |
Solubility Data
| Solubility (In Vitro) | DMSO : 110 mg/mL (813.73 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.75 mg/mL (20.34 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 27.5 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: ≥ 2.75 mg/mL (20.34 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 27.5 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. Solubility in Formulation 3: ≥ 2.75 mg/mL (20.34 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 27.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.3975 mL | 36.9877 mL | 73.9754 mL | |
| 5 mM | 1.4795 mL | 7.3975 mL | 14.7951 mL | |
| 10 mM | 0.7398 mL | 3.6988 mL | 7.3975 mL |