Pirimiphos-ethyl - analytical standard , CAS No.23505-41-1

CAS: 23505-41-1 Cat. No.: P114728 Molecular Weight: 333.39 Beilstein Registry Number: 7141373 EC Number: 245-704-0

GRADE & PURITY Analytical standard

Synonyms

Pirimiphos-ethyl|23505-41-1|Pirimiphos ethyl|Primicid|Pirimifosethyl|Primotec|Fernex|Solgard|Ethyl pirimiphos|R 42211|Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl ester|DTXSID5042297|2-Diethylamino-6-methylpyrimidin-4-yl d

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Pirimiphos-ethyl | 23505-41-1 | Pirimiphos ethyl | Primicid | Pirimifosethyl | Primotec | Fernex | Solgard | Ethyl pirimiphos | R 42211 | Phosphorothioic acid, O-[2-(diethylamino)-6-methyl-4-pyrimidinyl] O, O-diethyl ester | DTXSID5042297 | 2-Diethylamino-6-methylpyrimidin-4-yl d

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

INHIBITOR

Names and Identifiers

• Pubchem Sid: 504753483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753483
• Canonical Smiles: CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C
• IUPAC Name: 4-diethoxyphosphinothioyloxy-N,N-diethyl-6-methylpyrimidin-2-amine
• InChIKey: TZBPRYIIJAJUOY-UHFFFAOYSA-N
• INCHI: 1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
• Isomeric SMILES: CCN(CC)C1=NC(=CC(=N1)OP(=S)(OCC)OCC)C
• WGK Germany: 3
• RTECS: TF1610000
• UN Number: 3018
• Packing Group: I
• Molecular Weight: 333.39
• Beilstein: 7141373
• Reaxy-Rn: 7141373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7141373&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Pyrimidinyl phosphorothioates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Pyrimidinyl phosphorothioates
• Alternative Parents: Thiophosphate triesters Dialkylarylamines Aminopyrimidines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl phosphorothioate - Dialkylarylamine - Thiophosphate triester - Aminopyrimidine - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinyl phosphorothioates. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where R= pyrimidine, R' = organyl group , and R\" = any atom.
• 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)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in most organic solvents.
• Molecular Weight: 333.390 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 333.128 Da
• Monoisotopic Mass: 333.128 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 335.000
• 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

References

1. Zhong Yujun, Li Zhiyang, Zhang Anlin, Peng Yuqing, Zhou Hao, Wang Bin, Xie Lianwu, Guo Yaping.  (2024)  A molecularly imprinted electrochemical sensor MIP/Cu-MOF/rGO/AuNPs/GCE for highly sensitive detection of electroneutral organophosphorus pesticide residues.  MICROCHIMICA ACTA,  191  (6): (1-10).  [PMID:38780645] [10.1007/s00604-024-06420-2]