CAS 4991-65-5|tioxolone
Introduction：Basic information about CAS 4991-65-5|tioxolone, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | tioxolone | ||
|---|---|---|---|
| CAS Number | 4991-65-5 | Molecular Weight | 168.170 |
| Density | 1.6±0.1 g/cm3 | Boiling Point | 377.8±44.0 °C at 760 mmHg |
| Molecular Formula | C7H4O3S | Melting Point | 158-160 °C(lit.) |
| MSDS | ChineseUSA | Flash Point | 182.3±28.4 °C |
| Symbol | GHS07 | Signal Word | Warning |
Names
| Name | tioxolone |
|---|---|
| Synonym | More Synonyms |
tioxolone BiologicalActivity
| Description | Tioxolone, a metalloenzyme carbonic anhydrase I inhibitor, is an anti-acne preparation.Target: Carbonic Anhydrase Tioxolone is a metalloenzyme carbonic anhydrase I inhibitor with a Ki of 91 nM. Tioxolone lacks sulfonamide, sulfamate, or hydroxamate functional groups that are typically found in therapeutic carbonic anhydrase (CA) inhibitors, such as acetazolamide. Tioxolone is proposed to be a prodrug inhibitor that is cleaved via a CA II zinc-hydroxide mechanism known to catalyze the hydrolysis of esters. When tioxolone binds in the active site of CA II, it is cleaved and forms 4-mercaptobenzene-1,3-diol via the intermediate S-(2,4-thiophenyl) hydrogen thiocarbonate. The esterase cleavage product binds to the zinc active site via the thiol group and is therefore the active CA inhibitor, while the intermediate is located at the rim of the active-site cavity. From Wikipedia. |
|---|---|
| Related Catalog | Signaling Pathways >>Metabolic Enzyme/Protease >>Carbonic AnhydraseResearch Areas >>Metabolic Disease |
| References | [1]. http://en.wikipedia.org/wiki/Tioxolone |
Chemical & Physical Properties
| Density | 1.6±0.1 g/cm3 |
|---|---|
| Boiling Point | 377.8±44.0 °C at 760 mmHg |
| Melting Point | 158-160 °C(lit.) |
| Molecular Formula | C7H4O3S |
| Molecular Weight | 168.170 |
| Flash Point | 182.3±28.4 °C |
| Exact Mass | 167.988113 |
| PSA | 78.68000 |
| LogP | 1.77 |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.718 |
| InChIKey | SLYPOVJCSQHITR-UHFFFAOYSA-N |
| SMILES | O=c1oc2cc(O)ccc2s1 |
Safety Information
| Symbol | GHS07 |
|---|---|
| Signal Word | Warning |
| Hazard Statements | H302-H315-H319-H335 |
| Precautionary Statements | P261-P305 + P351 + P338 |
| Personal Protective Equipment | dust mask type N95 (US);Eyeshields;Gloves |
| Hazard Codes | Xi:Irritant; |
| Risk Phrases | R22;R36/37/38 |
| Safety Phrases | S26 |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 3 |
| RTECS | DM2953750 |
| HS Code | 2930909090 |
Customs
| HS Code | 2930909090 |
|---|---|
| Summary | 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
Articles10
More Articles| The supramolecular structure of 6-hydroxy-1,3-benzoxathiol-2-one (tioxolone). Acta Crystallogr. C 60(Pt 6) , o395-6, (2004) The planar molecules of 6-hydroxy-1,3-benzoxathiol-2-one, C(7)H(4)O(3)S, are linked by extensive O-H.O and C-H.O hydrogen bonding and are further stablilized by face-to-face pi-pi interactions. | |
| [Antimicrobial and cytostatic properties of 6-hydroxy-1,3-benzoxathiol-2-one (01 1)]. Arzneimittelforschung 19(8) , 1298-304, (1969) | |
| Contact dermatitis from thioxolone. Contact Dermatitis 29(2) , 96, (1993) |
Synonyms
| 1,3-Benzoxathiol-2-one, 6-hydroxy- |
| 6-Hydroxy-2-oxo-1,3-benzoxathiole |
| Camyna |
| Stepin |
| MFCD00005859 |
| Acnosan |
| 6-Hydroxybenzo[d][1,3]oxathiol-2-one |
| EINECS 225-653-0 |
| tioxolone |
| 6-Hydroxy-1,3-benzoxathiol-2-one |
