tert-Butyl Diethylphosphonoacetate - ≥95% , CAS No.27784-76-5

CAS: 27784-76-5 Cat. No.: B107978 Molecular Weight: 252.24 EC Number: 678-186-3

GRADE & PURITY ≥95%

Synonyms

tert-Butyl (diethoxyphosphinyl)acetate, | A819192 | tert-Butyl diethylphosphonoacetate, 95% | B2814 | BCP24438 | SY005984 | DS-2306 | t-butyl (diethoxyphosphoryl)acetate | t-butyl diethylphosphonoacetate | Diethyl (tert-Butoxycarbonylmethyl)phosphonate |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for:
• Preparation of ydroxymethylated dihydroxyvitamin D3 analogs via Wittig-Horner approach, as potential antitumor agents • Synthesis of phosphopeptide mimetic prodrugs targeted to Src homology 2 (SH2) domain of signal transducer and activator of transcription 3 (Stat 3) • One-pot synthesis of the DPP4-selective inhibitor ABT-341 by a four-component coupling mediated by a diphenylprolinol silyl ether • Bicyclic triaminophosphine-promoted stereoselective synthesis of a,ß-unsaturated esters, fluorides, and nitriles from aldehydes and ketones using Wadsworth-Emmons phosphonates • Preparation of amidopropenyl hydroxamates as human histone deacetylase (HDAC) inhibitors

Specifications

Synonyms

tert-Butyl (diethoxyphosphinyl)acetate, | A819192 | tert-Butyl diethylphosphonoacetate, 95% | B2814 | BCP24438 | SY005984 | DS-2306 | t-butyl (diethoxyphosphoryl)acetate | t-butyl diethylphosphonoacetate | Diethyl (tert-Butoxycarbonylmethyl)phosphonate |

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488193537
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193537
• Canonical Smiles: CCOP(=O)(CC(=O)OC(C)(C)C)OCC
• IUPAC Name: tert-butyl 2-diethoxyphosphorylacetate
• InChIKey: NFEGNISFSSLEGU-UHFFFAOYSA-N
• INCHI: 1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3
• Isomeric SMILES: CCOP(=O)(CC(=O)OC(C)(C)C)OCC
• WGK Germany: 3
• Molecular Weight: 252.24
• Reaxy-Rn: 2050126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2050126&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 Organopnictogen compounds 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 - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.431
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 100-103°C
• Molecular Weight: 252.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 252.113 Da
• Monoisotopic Mass: 252.113 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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