[3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide - ≥97% , CAS No.50479-11-3

CAS: 50479-11-3 Cat. No.: E170642 Molecular Weight: 457.34 EC Number: 610-534-1

GRADE & PURITY ≥97%

Synonyms

NSC 269919 | 3-carboethoxypropyltriphenylphosphonium bromide | [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide | [3-(ethoxycarbonyl)-propyl]-triphenylphosphonium bromide | (ethoxycarbonylprop-1-yl)triphenyl phosphonium bromide | (4-ethoxy-4-oxobuty

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Reactant for: 1.Asymmetric synthesis of antihypercholesterolemic ezetimibe via Wittig reaction 2.Wittig reactions [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide can be used: 1.As a reactant in the synthesis of spirocyclic GPR119 agonists. 2.In the synthesis of cyclic acetal intermediate of azadirachtin, a terpenoid found in the neem tree Azadirachta indica. 3.To prepare a catechin metabolite named 5-(3,4,5-trihydroxyphenyl)valeric acid.

Specifications

Synonyms

NSC 269919 | 3-carboethoxypropyltriphenylphosphonium bromide | [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide | [3-(ethoxycarbonyl)-propyl]-triphenylphosphonium bromide | (ethoxycarbonylprop-1-yl)triphenyl phosphonium bromide | (4-ethoxy-4-oxobuty

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193532
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193532
• Canonical Smiles: CCOC(=O)CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• IUPAC Name: (4-ethoxy-4-oxobutyl)-triphenylphosphanium;bromide
• InChIKey: JPZMNVPVVYVXAD-UHFFFAOYSA-M
• INCHI: 1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: CCOC(=O)CCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• WGK Germany: 3
• Molecular Weight: 457.34
• Reaxy-Rn: 3643281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3643281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Fatty acid ester - Phenylphosphine - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic oxygen compound - Carbonyl group - Organophosphorus compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl 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

• Sensitivity: Hygroscopic
• Melt Point(°C): 173 °C
• Molecular Weight: 457.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 456.085 Da
• Monoisotopic Mass: 456.085 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 386.000
• 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

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