Br-PEG4-CH2-Boc , CAS No.1807505-29-8

CAS: 1807505-29-8 Cat. No.: B412729 Molecular Weight: 371.26

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Information

Br-PEG4-CH2-Boc is a PEG- and Alkyl/ether-based PROTAC linker that is applicable to the synthesis of PROTACs.

Specifications

Biochemical and Physiological Mechanisms

Br-PEG4-CH2-Boc is a PEG- and Alkyl/ether-based PROTAC linker that is applicable to the synthesis of PROTACs.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)COCCOCCOCCOCCBr
• IUPAC Name: tert-butyl 2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]acetate
• InChIKey: PELYBQFWTCXTNW-UHFFFAOYSA-N
• INCHI: 1S/C14H27BrO6/c1-14(2,3)21-13(16)12-20-11-10-19-9-8-18-7-6-17-5-4-15/h4-12H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)COCCOCCOCCOCCBr
• Molecular Weight: 371.26
• Reaxy-Rn: 38270858
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38270858&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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: Solubility (25°C) In vitro
• Molecular Weight: 371.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 370.099 Da
• Monoisotopic Mass: 370.099 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 254.000
• 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