Diazoxon - ≥95% , CAS No.962-58-3

CAS: 962-58-3 Cat. No.: D1056672 Fórmula: C₁₂H₂₁N₂O₄P Peso molecular: 288.28 Número CE: 690-102-7 PubChem CID: 13754

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C
• IUPAC Name: diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
• InChIKey: VBLJFQYCTRKKKF-UHFFFAOYSA-N
• INCHI: 1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
• SMILES isoméricas: CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C
• PubChem CID: 13754
• Peso molecular: 288.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Dialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Dialkyl phosphates
• Alternative Parents: Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkyl phosphate - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
• External Descriptors: pyrimidines - organic phosphate

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

Propriedades químicas e físicas

• Peso molecular: 288.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 288.124 Da
• Monoisotopic Mass: 288.124 Da
• Topological Polar Surface Area: 70.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 304.000
• 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