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Tioxolone

Alias: Tioxolone;Thioxolone;
Cat No.:V0896 Purity: ≥98%
Tioxolone (Thioxolone) is a potent inhibitor of metalloenzyme carbonic anhydrase I with a variety of activities such as cytostatic, antipsoriatic, anti-acne, antibacterial and anti-mycotic properties.
Tioxolone
Tioxolone Chemical Structure CAS No.: 4991-65-5
Product category: Carbonic Anhydrase
This product is for research use only, not for human use. We do not sell to patients.
Size Price Stock Qty
500mg
1g
2g
5g
Other Sizes
Official Supplier of:
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Product Description

Tioxolone (Thioxolone) is a potent inhibitor of metalloenzyme carbonic anhydrase I with a variety of activities such as cytostatic, antipsoriatic, anti-acne, antibacterial and anti-mycotic properties. It inhibits carbonic anhydrase I with a Ki of 91 NM. Tioxolone is also added to some cosmetics (e.g. hair shampoos and skin cleansers), due to claims for its oil-regulating and antibacterial properties.

Biological Activity I Assay Protocols (From Reference)
ln Vitro

In vitro activity: Tioxolone is reported to possess cytostatic, antipsoriatic, antibacterial and anti-mycotic properties. Tioxolone is also added to some cosmetics (e.g. hair shampoos and skin cleansers), due to claims for its oil-regulating and antibacterial properties. The three-dimensional framework of Tioxolone is further stabilized by π-π interactions between the oxathiolone and benzene rings in partially overlapping molecules.

ln Vivo
Tioxolone, a Benzoxathiol derivatives, has been used in the local therapy of psoriasis vulgaris and acne, and also reported to have anti-bacterial, anti-mycotic, and cytostatic properties.
Animal Protocol


References
Acta Crystallogr C.2004 Jun;60(Pt 6):o395-6;Exp Mol Med.2011 May 31;43(5):313-21.
Additional Infomation
Tioxolone is a 1,3-benzoxathiole having a hydroxy substituent at the 6-position. It has a role as an antiseborrheic.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C7H4O3S
Molecular Weight
168.17
Exact Mass
167.988
CAS #
4991-65-5
Related CAS #
4991-65-5
PubChem CID
72139
Appearance
Light yellow to yellow solid powder
Density
1.6±0.1 g/cm3
Boiling Point
377.8±44.0 °C at 760 mmHg
Melting Point
158-160 °C(lit.)
Flash Point
182.3±28.4 °C
Vapour Pressure
0.0±0.9 mmHg at 25°C
Index of Refraction
1.718
LogP
1.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
0
Heavy Atom Count
11
Complexity
183
Defined Atom Stereocenter Count
0
InChi Key
SLYPOVJCSQHITR-UHFFFAOYSA-N
InChi Code
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
Chemical Name
6-hydroxy-1,3-benzoxathiol-2-one
Synonyms
Tioxolone;Thioxolone;
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 Data
Solubility (In Vitro)
DMSO: 34 mg/mL (202.2 mM)
Water:< 1 mg/mL
Ethanol: 34 mg/mL (202.17 mM)
Solubility (In Vivo)
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.87 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 (14.87 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.

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Solubility in Formulation 3: ≥ 2.5 mg/mL (14.87 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 25.0 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 5.9464 mL 29.7318 mL 59.4636 mL
5 mM 1.1893 mL 5.9464 mL 11.8927 mL
10 mM 0.5946 mL 2.9732 mL 5.9464 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.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

  • Calculate the Mass of a compound required to prepare a solution of known volume and concentration
  • Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
  • Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume
An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
  • To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.
Definitions of molecular mass, molecular weight, molar mass and molar weight:
  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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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.

Biological Data
  • BOT-4-one inhibits phosphorylation and transcription of STAT92E in Drosophila cells.
  • BOT-4-one inhibits expression and phosphorylation of STAT3 in human cancer cell lines.
  • BOT-4-one inhibits JAK/STAT3 signaling.
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