Pyrimitate - ≥95% , CAS No.5221-49-8

CAS: 5221-49-8 Cat. No.: P1325217 Summenformel: C₁₁H₂₀N₃O₃PS Molekulargewicht: 305.34 EG-Nummer: 226-020-1 PubChem CID: 21289

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)N(C)C
• IUPAC Name: 4-diethoxyphosphinothioyloxy-N,N,6-trimethylpyrimidin-2-amine
• InChIKey: MLDVVJZNWASRQL-UHFFFAOYSA-N
• INCHI: 1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3
• Isomere SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)N(C)C
• Alternative CAS-Nummer: 5221-49-8
• PubChem CID: 21289
• Molekulargewicht: 305.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Ebene5 Aryl thiophosphates
          • Ebene6 Pyrimidinyl phosphorothioates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 305.340 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 305.096 Da
• Monoisotopic Mass: 305.096 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 310.000
• 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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