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5-(3-Chlorophenyl)-3H-1,3,4-oxadiazol-2-one , CAS No.85929-41-5

COA

Cas Number: 85929-41-5
Molecular Weight: 196.59
PubChem CID: 13110056

In stock

Item Number

C669187

Grouped product items
SKU	Size	Availability	Price	Qty
C669187-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
C669187-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	5-(3-Chlorophenyl)-3H-1,3,4-oxadiazol-2-one \| 5-(3-chlorophenyl)-1,3,4-oxadiazol-2(3H)-one \| BDBM600865 \| US11634391, Compound 90 \| BDBM50554483 \| AKOS013464094 \| BS-32894 \| 5-(3-chlorophenyl)-1,3,4-oxadiazol-2-ol

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Halobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Chlorobenzenes
Alternative Parents	Aryl chlorides Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Chlorobenzene - Aryl chloride - Aryl halide - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
External Descriptors	Not available
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)

NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (1 Activities)

Discover Target: NOTUM

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SORT1 Tchem Neurotensin receptor 3 (102 Activities)

Discover Target: SORT1

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	5-(3-chlorophenyl)-3H-1,3,4-oxadiazol-2-one
INCHI	InChI=1S/C8H5ClN2O2/c9-6-3-1-2-5(4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)
InChIKey	FXHVMBKWFKRQHP-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)Cl)C2=NNC(=O)O2
Isomeric SMILES	C1=CC(=CC(=C1)Cl)C2=NNC(=O)O2
PubChem CID	13110056
Molecular Weight	196.59

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	196.590 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	196.004 Da
Monoisotopic Mass	196.004 Da
Topological Polar Surface Area	50.700 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	255.000
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

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