Dimethyl morpholinophosphoramidate , CAS No.597-25-1

CAS: 597-25-1 Cat. No.: D1353799 Formule: C₆H₁₄NO₄P Poids moléculaire: 195.16 Numéro CE: 800-217-8 PubChem CID: 11698

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Specifications

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Noms et identifiants

• Sourires canoniques: COP(=O)(N1CCOCC1)OC
• IUPAC Name: 4-dimethoxyphosphorylmorpholine
• InChIKey: BZXUQIDKDGGYPB-UHFFFAOYSA-N
• INCHI: 1S/C6H14NO4P/c1-9-12(8,10-2)7-3-5-11-6-4-7/h3-6H2,1-2H3
• Isomères SMILES: COP(=O)(N1CCOCC1)OC
• PubChem CID: 11698
• Poids moléculaire: 195.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Organic phosphoric acids and derivatives
      • Subclass Phosphate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphoric diester monoamides
• Alternative Parents: Organic phosphoramides Morpholines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Phosphoric diester monoamide - Morpholine - Oxazinane - Organic phosphoric acid amide - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphoric diester monoamides. These are organophosphorus compounds containing a monoamide derivative of a phosphoric acid diester functional group. They have the general structure R1OP(=O)(OR2)N(R3)R4, where R1-R2 = organyl group and R3-R4 = H or organyl.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 195.150 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 195.066 Da
• Monoisotopic Mass: 195.066 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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