7-Chloro-2-mercaptobenzoxazole - ≥97% , CAS No.51793-93-2

CAS: 51793-93-2 Cat. No.: C469302 Peso molecular: 185.63 Número EC: 623-525-2

GRADE & PURITY ≥97%

Synonyms

MFCD08282770 | AB44916 | NSC77358 | NSC-77358 | 7-CHLOROBENZO[D]OXAZOLE-2-THIOL | A918730 | AC6282 | AKOS005174756 | BDBM50570904 | AKOS006280996 | EN300-141621 | 7-Chlorobenzoxazole-2(3H)-thione | Z1720684812 | 7-CHLORO-2-MERCAPTOBENZOXAZOLE 97 | XXRDNT

Storage

Room temperature

Descripción general

Description

7-Chloro-2-mercaptobenzoxazole is also known as 7-chloro-3H-1,3-benzoxazole-2-thione [IUPAC name]. It can be synthesized by employing 6-chloro-2-aminophenol (ano-aminophenol) as a starting reagent.

Specifications

Sinónimos

MFCD08282770 | AB44916 | NSC77358 | NSC-77358 | 7-CHLOROBENZO[D]OXAZOLE-2-THIOL | A918730 | AC6282 | AKOS005174756 | BDBM50570904 | AKOS006280996 | EN300-141621 | 7-Chlorobenzoxazole-2(3H)-thione | Z1720684812 | 7-CHLORO-2-MERCAPTOBENZOXAZOLE 97 | XXRDNT

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504763029
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763029
• Sonrisas canónicas: C1=CC2=C(C(=C1)Cl)OC(=S)N2
• IUPAC Name: 7-chloro-3H-1,3-benzoxazole-2-thione
• InChIKey: XXRDNTGJMQMSLW-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
• Isómeros SMILES: C1=CC2=C(C(=C1)Cl)OC(=S)N2
• Peso molecular: 185.63
• Reaxy-Rn: 133263
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=133263&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 Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Oxazole - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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)

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 185.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 184.97 Da
• Monoisotopic Mass: 184.97 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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