1-Benzothiophene-3-carbaldehydeCAS# 5381-20-4 |
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3D structure
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| Cas No. | 5381-20-4 | SDF | Download SDF |
| PubChem ID | 227328 | Appearance | Powder |
| Formula | C9H6OS | M.Wt | 162 |
| Type of Compound | N/A | Storage | Desiccate at -20°C |
| Solubility | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. | ||
| Chemical Name | 1-benzothiophene-3-carbaldehyde | ||
| SMILES | C1=CC=C2C(=C1)C(=CS2)C=O | ||
| Standard InChIKey | WDJLPQCBTBZTRH-UHFFFAOYSA-N | ||
| Standard InChI | InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H | ||
| General tips | For obtaining a higher solubility , please warm the tube at 37 ℃ and shake it in the ultrasonic bath for a while.Stock solution can be stored below -20℃ for several months. We recommend that you prepare and use the solution on the same day. However, if the test schedule requires, the stock solutions can be prepared in advance, and the stock solution must be sealed and stored below -20℃. In general, the stock solution can be kept for several months. Before use, we recommend that you leave the vial at room temperature for at least an hour before opening it. |
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| About Packaging | 1. The packaging of the product may be reversed during transportation, cause the high purity compounds to adhere to the neck or cap of the vial.Take the vail out of its packaging and shake gently until the compounds fall to the bottom of the vial. 2. For liquid products, please centrifuge at 500xg to gather the liquid to the bottom of the vial. 3. Try to avoid loss or contamination during the experiment. |
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| Shipping Condition | Packaging according to customer requirements(5mg, 10mg, 20mg and more). Ship via FedEx, DHL, UPS, EMS or other couriers with RT, or blue ice upon request. | ||
1-Benzothiophene-3-carbaldehyde Dilution Calculator
1-Benzothiophene-3-carbaldehyde Molarity Calculator
| 1 mg | 5 mg | 10 mg | 20 mg | 25 mg | |
| 1 mM | 6.1728 mL | 30.8642 mL | 61.7284 mL | 123.4568 mL | 154.321 mL |
| 5 mM | 1.2346 mL | 6.1728 mL | 12.3457 mL | 24.6914 mL | 30.8642 mL |
| 10 mM | 0.6173 mL | 3.0864 mL | 6.1728 mL | 12.3457 mL | 15.4321 mL |
| 50 mM | 0.1235 mL | 0.6173 mL | 1.2346 mL | 2.4691 mL | 3.0864 mL |
| 100 mM | 0.0617 mL | 0.3086 mL | 0.6173 mL | 1.2346 mL | 1.5432 mL |
| * Note: If you are in the process of experiment, it's necessary to make the dilution ratios of the samples. The dilution data above is only for reference. Normally, it's can get a better solubility within lower of Concentrations. | |||||
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Identification of novel CYP2A6 inhibitors by virtual screening.[Pubmed:22019468]
Bioorg Med Chem. 2011 Dec 1;19(23):7186-93.
The human CYP2A6 enzyme metabolises several xenobiotics including nicotine, the addictive component in tobacco. Reduced activity of CYP2A6, either for genetic reasons or by administering inhibitors of CYP2A6, reduces tobacco smoking. The aim was to design novel inhibitors of CYP2A6 using 3D-QSAR analysis combined with virtual screening. A 3D-QSAR model was utilised to identify the most important features of the inhibitors, and this knowledge was used to design inhibitors for CYP2A6. Chemical database screening yielded several potent inhibitor candidates such as alkylamine derivatives (compound no. 5, IC(50)=0.1 muM) and 1-Benzothiophene-3-carbaldehyde that can be used as lead compounds in the development of drugs for smoking reduction therapy.
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