Desethyl pirimiphos-methyl - ≥95% , CAS No.67018-59-1

CAS: 67018-59-1 Cat. No.: D1007497 Molecular Weight: 277.280 EC Number: 689-593-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCNC1=NC(=CC(=N1)OP(=S)(OC)OC)C
• IUPAC Name: 4-dimethoxyphosphinothioyloxy-N-ethyl-6-methylpyrimidin-2-amine
• InChIKey: FMJYNECHJIZSCE-UHFFFAOYSA-N
• INCHI: 1S/C9H16N3O3PS/c1-5-10-9-11-7(2)6-8(12-9)15-16(17,13-3)14-4/h6H,5H2,1-4H3,(H,10,11,12)
• Molecular Weight: 277.280

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 Secondary alkylarylamines Aminopyrimidines and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl phosphorothioate - Thiophosphate triester - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Secondary amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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: 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

Chemical and Physical Properties

• Molecular Weight: 277.280 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 277.065 Da
• Monoisotopic Mass: 277.065 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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