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5-(4-Nitrophenyl)-3H-1,3,4-oxadiazol-2-one - 95%, high purity , CAS No.41125-77-3

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5-(4-Nitrophenyl)-3H-1,3,4-oxadiazol-2-one - 95%, high purity , CAS No.41125-77-3

COA

Grade & Purity:

≥95%

Cas Number: 41125-77-3
Molecular Weight: 207.1
PubChem CID: 12777258

In stock

Item Number

N184418

Grouped product items
SKU	Size	Availability	Price	Qty
N184418-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,236.90

Basic Description

Synonyms	5-(4-nitrophenyl)-1,3,4-oxadiazol-2-ol \| 41125-77-3 \| 5-(4-NITROPHENYL)-3H-1,3,4-OXADIAZOL-2-ONE \| CHEMBL4745403 \| 5-(4-nitrophenyl)-1,3,4-oxadiazol-2(3H)-one \| 5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one \| PROPYLTHIOSULFATE \| SCHEMBL2835233 \| DTXSID10509599 \| ADUF
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitroaromatic compounds Heteroaromatic compounds 1,3,4-oxadiazoles Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Nitrobenzene - Nitroaromatic compound - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
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)

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-(4-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
INCHI	InChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
InChIKey	ADUFTMJBLYUADS-UHFFFAOYSA-N
Smiles	C1=CC(=CC=C1C2=NNC(=O)O2)[N+](=O)[O-]
Isomeric SMILES	C1=CC(=CC=C1C2=NNC(=O)O2)[N+](=O)[O-]
Molecular Weight	207.1
Reaxy-Rn	217892
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=217892&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	207.140 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	207.028 Da
Monoisotopic Mass	207.028 Da
Topological Polar Surface Area	96.500 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	314.000
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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