GRADE & PURITY Analytical standard

Synonyms

Azamethiphos 100 microg/mL in Methanol | Phosphorothioic acid,S-[(6-chloro-2-oxooxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethylester | S-[(6-chloro-2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2H)-yl)methyl] O,O-dimethyl phosphorothioate | s5085 | Azamethiphos (

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Azamethiphos 100 microg/mL in Methanol | Phosphorothioic acid, S-[(6-chloro-2-oxooxazolo[4, 5-b]pyridin-3(2H)-yl)methyl] O, O-dimethylester | S-[(6-chloro-2-oxo[1, 3]oxazolo[4, 5-b]pyridin-3(2H)-yl)methyl] O, O-dimethyl phosphorothioate | s5085 | Azamethiphos (

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O
• IUPAC Name: 6-chloro-3-(dimethoxyphosphorylsulfanylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
• InChIKey: VNKBTWQZTQIWDV-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3
• Isomeric SMILES: COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 324.68
• Reaxy-Rn: 1086470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1086470&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolopyridines
• Alternative Parents: Pyridines and derivatives Aryl chlorides Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Organothiophosphorus compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-oxazolopyridine - Aryl chloride - Aryl halide - Pyridine - Azole - Oxazole - Heteroaromatic compound - Azacycle - Sulfenyl compound - Organothiophosphorus compound - Oxacycle - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolopyridines. These are polycyclic compounds containing an oxazole ring fused to a pyridine ring.
• External Descriptors: Organophosphorus insecticides

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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 324.680 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 323.974 Da
• Monoisotopic Mass: 323.974 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 393.000
• 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