tert-Butyl P,P-dimethylphosphonoacetate - ≥97%(GC) , CAS No.62327-21-3

CAS: 62327-21-3 Cat. No.: T140220 Peso molecular: 224.19 Beilstein Registry Number: 4861886 Número EC: 629-650-9 PubChem CID: 4564495

GRADE & PURITY ≥97%(GC)

Synonyms

BCP24437 | tert-butyldimethylphosphonoacetate | tert-Butyl P,P-dimethylphosphonoacetate | SY045276 | AKOS015900253 | DTXSID00404307 | SCHEMBL421908 | Tert-butyl (dimethoxyphosphoryl)acetate | tert-Butyl 2-(dimethoxyphosphoryl)acetate | Tert-butyl 2-dimeth

Storage

Room temperature

Shipped In

Normal

Descripción general

Horner-Wittig reagent giving preferentially (E)-α,β-unsat. esters which are mildly saponified with acid. Synthesis of derivatives by reductive alkylation
Reactant for: ·Preparation of phosphonate terminated PPH dendrimers as anti-HIV-1 agents ·Preparation of monodehydro diketopiperazines from ketoacyl amino acid amides via acid-catalyzed cyclization ·Preparation of α,β-unsaturated esters for use in the guanidine-catalyzed oxa-Michael addition ·Preparation of myxopyronin B and desmethyl myxopyronin B analogs, with antibacterial activity and inhibitory activity against bacterial RNA polymerase ·Allylation and subsequent ring-closing metathesis in presence of Grubbs′ catalyst or intramolecular rhodium-catalyzed cyclopropanation reactions

Specifications

Sinónimos

BCP24437 | tert-butyldimethylphosphonoacetate | tert-Butyl P, P-dimethylphosphonoacetate | SY045276 | AKOS015900253 | DTXSID00404307 | SCHEMBL421908 | Tert-butyl (dimethoxyphosphoryl)acetate | tert-Butyl 2-(dimethoxyphosphoryl)acetate | Tert-butyl 2-dimeth

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)CP(=O)(OC)OC
• IUPAC Name: tert-butyl 2-dimethoxyphosphorylacetate
• InChIKey: SAZYDWOWLRDDRQ-UHFFFAOYSA-N
• INCHI: 1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
• Isómeros SMILES: CC(C)(C)OC(=O)CP(=O)(OC)OC
• WGK Alemania: 3
• PubChem CID: 4564495
• Peso molecular: 224.19
• Beilstein: 4861886

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 Carboxylic acid esters Monocarboxylic acids and derivatives Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl alkylphosphonate - Phosphonic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - 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

• Índice de refracción: 1.434
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): 110 °C
• Punto de ebullición (°C): 86-87 °C/0.02 mmHg(lit.)
• Peso molecular: 224.190 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 224.081 Da
• Monoisotopic Mass: 224.081 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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