Azido-PEG12-acid - ≥98% , CAS No.1167575-20-3

CAS: 1167575-20-3 Cat. No.: A595248 Molecular Weight: 643.72

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Azido-PEG12-acid is a PEG derivative containing an azide group with a terminal carboxylic acid. The hydrophilic PEG spacer increases solubility in aqueous media. The azide group can react with alkyne, BCN, DBCO via Click Chemistry to yield a stable triazole linkage. The terminal carboxylic acid can be reacted with primary amine groups in the presence of activators (e.g. EDC, or DCC) to form a stable amide bond.

Molecular Formula:C₂₇H₅₃N₃O₁₄

MW:643.7

Specifications

Specifications & Purity

≥98%

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• InChIKey: DYFODOGACDHUBQ-UHFFFAOYSA-N
• INCHI: 1S/C27H53N3O14/c28-30-29-2-4-34-6-8-36-10-12-38-14-16-40-18-20-42-22-24-44-26-25-43-23-21-41-19-17-39-15-13-37-11-9-35-7-5-33-3-1-27(31)32/h1-26H2,(H,31,32)
• Isomeric SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
• Alternate CAS: 2152679-71-3
• Molecular Weight: 643.72
• Reaxy-Rn: 35272931
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35272931&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Azo imides

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Azo imides
• Intermediate Tree Nodes: Not available
• Direct Parent: Azo imides
• Alternative Parents: Azo compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Azo compound - Azo imide - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as azo imides. These are n-Imides of azo compounds, analogous to azoxy compounds, having a delocalized structure.
• 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 in Water, DMSO, DCM, DMF
• Molecular Weight: 643.700 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 39
• Exact Mass: 643.353 Da
• Monoisotopic Mass: 643.353 Da
• Topological Polar Surface Area: 162.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 633.000
• 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