Tioxolone - ≥98% , CAS No.4991-65-5

CAS: 4991-65-5 Cat. No.: T129829 Peso molecular: 168.17 Número EC: 225-653-0 PubChem CID: 72139

GRADE & PURITY ≥98%

Synonyms

1,3-Benzoxathiol-2-one, 6-hydroxy- | EINECS 225-653-0 | HMS3656G22 | SCHEMBL36433 | 6-HYDROXY-1,3-BENZOXANTHIOL-2-ONE | BDBM50252093 | BRD-K41876534-001-02-0 | SW219434-1 | AB00052428-08 | Tioxolone [INN:BAN:DCF] | 6-Hydro-2-oxo-1,3-benzoxathiole | H0740

Storage

Room temperature

Shipped In

Normal

Descripción general

Tioxolone is a metalloenzyme carbonic anhydrase I inhibitor with a Ki of 91 nM.
It was used in the synthesis of heterocycle-phosphor esters having potential antimicrobial activity

Specifications

Sinónimos

1, 3-Benzoxathiol-2-one, 6-hydroxy- | EINECS 225-653-0 | HMS3656G22 | SCHEMBL36433 | 6-HYDROXY-1, 3-BENZOXANTHIOL-2-ONE | BDBM50252093 | BRD-K41876534-001-02-0 | SW219434-1 | AB00052428-08 | Tioxolone [INN:BAN:DCF] | 6-Hydro-2-oxo-1, 3-benzoxathiole | H0740

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488184680
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184680
• Sonrisas canónicas: C1=CC2=C(C=C1O)OC(=O)S2
• IUPAC Name: 6-hydroxy-1,3-benzoxathiol-2-one
• InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
• INCHI: 1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
• Isómeros SMILES: C1=CC2=C(C=C1O)OC(=O)S2
• WGK Alemania: 3
• RTECS: DM2953750
• PubChem CID: 72139
• Peso molecular: 168.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Heteroaromatic compounds Organic thiocarbonic acid derivatives Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Heteroaromatic compound - Thiocarbonic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• External Descriptors: benzoxathiole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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CA3 Tclin Carbonic anhydrase III (753 Activities)

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CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA5B Tclin Carbonic anhydrase VB (957 Activities)

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CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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ALPG Tchem Alkaline phosphatase placental-like (1197 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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HEK293 (82097 Activities)

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FEN1 Tchem Flap endonuclease 1 (12055 Activities)

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HTT Tchem Huntingtin (19182 Activities)

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ALPL Tchem Alkaline phosphatase, tissue-nonspecific isozyme (1551 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

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Ca7 Carbonic anhydrase VII (3 Activities)

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Ca13 Carbonic anhydrase XIII (322 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Iap Intestinal alkaline phosphatase (419 Activities)

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Plasmodium falciparum (966862 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Ca15 Carbonic anhydrase 15 (173 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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Large T antigen (1457 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: 95% ethanol: soluble 50 mg/mL, clear to very slightly hazy, colorless to yellow；benzene: soluble；diethyl ether: soluble；isopropanol: soluble；propylene glycol: soluble；toluene: soluble；water: insoluble
• Punto de fusión (°C): 158-160°C
• Peso molecular: 168.170 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 167.988 Da
• Monoisotopic Mass: 167.988 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1