N-(Aminooxy-PEG3)-N-bis(PEG4-t-butyl ester) - ≥98% , CAS No.2112737-19-4

CAS: 2112737-19-4 Cat. No.: N596344 Molecular Weight: 817 PubChem CID: 126961966

GRADE & PURITY ≥98%

Synonyms

HY-140446 | DTXSID601100259 | AKOS040742195 | 1,31-di-tert-butyl 16-[2-(2-{2-[2-(aminooxy)ethoxy]ethoxy}ethoxy)ethyl]-4,7,10,13,19,22,25,28-octaoxa-16-azahentriacontanedioate | 2112737-19-4 | N-(Aminooxy-PEG3)-N-bis(PEG4-t-butyl ester) | BP-23633 | MS-315

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

227,228,229

Overview

N-(Aminooxy-PEG3)-N-bis(PEG4-t-butyl ester) is a branched PEG linker with aminooxy and t-butyl ester moieties. The aminooxy group can react with aldehyde to form an oxime bond. If a reductant is used, it will form a hydroxylamine linkage. The t-butyl ester group can be removed under acidic conditions. The hydrophilic PEG linkers increase the water solubility of the compound.

Specifications

Synonyms

HY-140446 | DTXSID601100259 | AKOS040742195 | 1, 31-di-tert-butyl 16-[2-(2-{2-[2-(aminooxy)ethoxy]ethoxy}ethoxy)ethyl]-4, 7, 10, 13, 19, 22, 25, 28-octaoxa-16-azahentriacontanedioate | 2112737-19-4 | N-(Aminooxy-PEG3)-N-bis(PEG4-t-butyl ester) | BP-23633 | MS-315

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: CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCON
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• InChIKey: IYGZVFXDQYOXTM-UHFFFAOYSA-N
• INCHI: 1S/C38H76N2O16/c1-37(2,3)55-35(41)7-12-43-17-22-48-27-29-50-24-19-45-14-9-40(11-16-47-21-26-52-31-32-53-33-34-54-39)10-15-46-20-25-51-30-28-49-23-18-44-13-8-36(42)56-38(4,5)6/h7-34,39H2,1-6H3
• Isomeric SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)CCOCCOCCOCCON
• Alternate CAS: 2112737-19-4
• PubChem CID: 126961966
• Molecular Weight: 817

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Trialkylamines Carboxylic acid esters Amino acids and derivatives Dialkyl ethers Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Molecular Weight: 817.000 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 46
• Exact Mass: 816.519 Da
• Monoisotopic Mass: 816.519 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 820.000
• 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