4991-65-5
6-Hydroxy-1,3-benzoxathiol-2-one
CAS: 4991-65-5
Molecular Formula: C7H4O3S
4991-65-5 - Names and Identifiers
| Name | 6-Hydroxy-1,3-benzoxathiol-2-one |
| Synonyms | Thiphen tioxolon Tioxolone thioxolon 4991-65-5 Trocinate thioxolone 6-HYDROXY-1,3-BENZOXATHIOL-2-ONE 6-Hydroxy-1,3-benzoxathiol-2-one 6-Hydroxy-2-oxo-1,3-benzoxathiole 6-HYDROXY-1,3-BENZOXANTHIOL-2-ONE 6-Hydroxy-1,3-benzoxanthiol-2-one |
| CAS | 4991-65-5 |
| EINECS | 225-653-0 |
| InChI | InChI=1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H |
4991-65-5 - Physico-chemical Properties
| Molecular Formula | C7H4O3S |
| Molar Mass | 168.17 |
| Density | 1.4844 (rough estimate) |
| Melting Point | 158-160°C(lit.) |
| Boling Point | 267.1°C (rough estimate) |
| Flash Point | 182.3°C |
| Solubility | 95% ethanol: soluble50mg/mL, clear to very slightly hazy, colorless to yellow |
| Vapor Presure | 3.02E-06mmHg at 25°C |
| Merck | 9456 |
| pKa | 8.14±0.20(Predicted) |
| Storage Condition | Inert atmosphere,Room Temperature |
| Refractive Index | 1.5151 (estimate) |
| MDL | MFCD00005859 |
| In vitro study | It has been reported to have cell growth inhibiting, anti-psoriatic, anti-bacterial and anti-fungal properties. Tiqol is also added to some cosmetics (such as shampoos and skin cleansers) because of its oil-regulating and antibacterial properties. The three-dimensional framework of Tioxolone is further stabilized by the Delta-Pi interaction between the partially overlapping molecule oxathiolone and the benzene ring. |
| In vivo study | Among Tioxolone, Benzoxathiol derivatives, have been used in the topical treatment of psoriasis vulgaris and acne, and have also reported antibacterial, antifungal and cytostatic properties. |
4991-65-5 - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| WGK Germany | 3 |
| RTECS | DM2953750 |
4991-65-5 - Preparation solution concentration reference
| 1mg | 5mg | 10mg | |
|---|---|---|---|
| 1 mM | 5.946 ml | 29.732 ml | 59.464 ml |
| 5 mM | 1.189 ml | 5.946 ml | 11.893 ml |
| 10 mM | 0.595 ml | 2.973 ml | 5.946 ml |
| 5 mM | 0.119 ml | 0.595 ml | 1.189 ml |
Last Update：2024-01-02 23:10:35
4991-65-5 - Reference Information
| biological activity | thioxolone (Tioxolone) is a metalloenzyme carbonic anhydrase I inhibitor, Ki is 91nM. |
| target | TargetValue CAI 91 nM(Ki) |
| Target | Value |
| CAI | 91 nM(Ki) |
| in vitro study | thioxolone has been reported to inhibit cell growth, anti-psoriasis, anti-bacterial and anti-fungal properties. Tioxolone is also added to some cosmetics (such as shampoo and skin cleanser) because of its oil regulation and antibacterial functions. The three-dimensional framework of the Tioxolone is further stabilized by the π-π interaction between partially overlapping molecular oxathiolone and benzene rings. |
| in vivo studies | in Tioxolone, Benzoxathiol derivatives have been used for local treatment of psoriasis vulgaris and acne, and have also reported antibacterial, antifungal and cell growth inhibition properties. |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
Last Update：2024-04-09 20:52:54
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