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

CAS: 51793-93-2 Cat. No.: C469302 Molecular Weight: 185.63 EC Number: 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

Overview

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

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

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763029
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763029
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC2=C(C(=C1)Cl)OC(=S)N2
• Molecular Weight: 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
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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