Diethyl(aminomethyl)phosphonate oxalate - ≥95% , CAS No.117196-73-3

CAS: 117196-73-3 Cat. No.: D699870 Peso molecular: 257.18 Número EC: 640-515-3 PubChem CID: 2733594

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCOP(=O)(CN)OCC.C(=O)(C(=O)O)O
• IUPAC Name: diethoxyphosphorylmethanamine;oxalic acid
• InChIKey: OVHZWLGNOJBTDI-UHFFFAOYSA-N
• INCHI: 1S/C5H14NO3P.C2H2O4/c1-3-8-10(7,5-6)9-4-2;3-1(4)2(5)6/h3-6H2,1-2H3;(H,3,4)(H,5,6)
• Isómeros SMILES: CCOP(=O)(CN)OCC.C(=O)(C(=O)O)O
• PubChem CID: 2733594
• Peso molecular: 257.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic phosphonic acids and derivatives
      • Subclass Phosphonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic phosphonic acids and derivatives
• Subclass: Phosphonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl alkylphosphonates
• Alternative Parents: Phosphonic acid esters Dicarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organophosphorus compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dialkyl alkylphosphonate - Dicarboxylic acid or derivatives - Phosphonic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dialkyl alkylphosphonates. These are compounds containing a phosphonic acid that is diesterified with alkyl groups, and the phosphorus atom is also directly attached to an alkyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 257.180 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 257.066 Da
• Monoisotopic Mass: 257.066 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 190.000
• 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: 2

XLogP3