Azido-PEG4-4-nitrophenyl carbonate - ≥98% , CAS No.1422540-98-4

CAS: 1422540-98-4 Cat. No.: A595971 Molecular Weight: 384.3 PubChem CID: 71551918

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

Azido-PEG4-4-nitrophenyl carbonate is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. Azido-PEG4-4-nitrophenyl carbonate is a click chemistry reagent, it contains an Azide group and can undergo copper-catalyzed azide-alkyne cycloaddition reaction (CuAAc) with molecules containing Alkyne groups. Strain-promoted alkyne-azide cycloaddition (SPAAC) can also occur with molecules containing DBCO or BCN groups.

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCCOCCOCCOCCN=[N+]=[N-]
• IUPAC Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl (4-nitrophenyl) carbonate
• InChIKey: NEBKYWFZPUXXJD-UHFFFAOYSA-N
• INCHI: 1S/C15H20N4O8/c16-18-17-5-6-23-7-8-24-9-10-25-11-12-26-15(20)27-14-3-1-13(2-4-14)19(21)22/h1-4H,5-12H2
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC(=O)OCCOCCOCCOCCN=[N+]=[N-]
• PubChem CID: 71551918
• Molecular Weight: 384.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenoxy compounds Nitroaromatic compounds Carbonic acid diesters Azo imides Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Carbonic acid diester - Azo compound - Azo imide - C-nitro compound - Organic nitro compound - Carbonic acid derivative - Dialkyl ether - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: Moisture sensitive
• Molecular Weight: 384.340 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 384.128 Da
• Monoisotopic Mass: 384.128 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 473.000
• 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