2-Mercaptobenzoxazole - ≥98% , CAS No.2382-96-9

CAS: 2382-96-9 Cat. No.: M111103 Peso molecular: 151.19 Beilstein Registry Number: 119483 Número EC: 219-191-9

GRADE & PURITY ≥98%

Synonyms

2-Thio-1,3-benzoxazole | benzo[d]oxazole-2-thiol | P92 | 2-BENZOXAZOLETHIOL | 2-Benzoxazolylthiol | NCGC00246572-01 | STR03785 | J-650292 | A816929 | UNII-7PFU48RAFX | W-202001 | B0096 | BENZOXAZOLINE,2-THIONE | Benzooxazole-2-thiol | HMS2602L19 | AKOS002

Storage

Room temperature,Cool

Shipped In

Normal

Specifications

Sinónimos

2-Thio-1, 3-benzoxazole | benzo[d]oxazole-2-thiol | P92 | 2-BENZOXAZOLETHIOL | 2-Benzoxazolylthiol | NCGC00246572-01 | STR03785 | J-650292 | A816929 | UNII-7PFU48RAFX | W-202001 | B0096 | BENZOXAZOLINE, 2-THIONE | Benzooxazole-2-thiol | HMS2602L19 | AKOS002

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Cool

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191210
• Sonrisas canónicas: C1=CC=C2C(=C1)NC(=S)O2
• IUPAC Name: 3H-1,3-benzoxazole-2-thione
• InChIKey: FLFWJIBUZQARMD-UHFFFAOYSA-N
• INCHI: 1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)
• Isómeros SMILES: C1=CC=C2C(=C1)NC(=S)O2
• WGK Alemania: 3
• RTECS: DM4882500
• Peso molecular: 151.19
• Beilstein: 119483
• Reaxy-Rn: 119483
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=119483&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• External Descriptors: Not available

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)

HDAC8 Tclin Histone deacetylase 8 (4516 Activities)

Discover Target: HDAC8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)

Discover Target: PSMB8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mycobacterium avium (4587 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mycobacterium kansasii (6484 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HYAL2 Hyaluronidase (552 Activities)

Discover Target: HYAL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water; Soluble in Methanol; Slightly soluble in Ether,Ethanol
• Punto de fusión (°C): 192-195°C
• Peso molecular: 151.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.009 Da
• Monoisotopic Mass: 151.009 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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

Referencias

1. Haoran Dong, Shunyan Ning, Zengyuan Li, Sizhi Xu, Shichang Zhang, Xinpeng Wang, Youbin Wang, Lifeng Chen, Xiangbiao Yin, Toyohisa Fujita, Mohammed F. Hamza, Yuezhou Wei.  (2023)  Efficient separation of palladium from high-level liquid waste with novel adsorbents prepared by sulfhydryl organic ligands containing imidazole, thiazole and oxazole composited with XAD7HP.  Journal of Water Process Engineering,      [PMID:] [10.1016/j.jwpe.2023.103681]

2. Shaoping Feng, Kun Huang, Zhangjie Huang, Guiyang Liu, Guowei Zhang, Gaozhang Gou.  (2020)  Highly selective extraction of Pd(II) using functionalized molecule of 2-[(2-ethylhexyl)thio]benzoxazole and its Pd(II) extraction mechanism.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2020.129639]