DNP-PEG4-NHS ester - ≥98% , CAS No.858126-78-0

CAS: 858126-78-0 Cat. No.: D596706 Molecular Weight: 528.47

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

DNP-PEG4-NHS ester is a PEG derivative containing a DNP moiety and NHS ester terminal group. DNP is involved in biological applications such as participating in ion transport across membranes. The NHS ester can be reacted with primary amines to form stable amide bonds. The hydrophilic PEG linkers increase the water solubility of the compound in aqueous media.

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: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• InChIKey: OZBOCCBKQAMCSA-UHFFFAOYSA-N
• INCHI: 1S/C21H28N4O12/c26-19-3-4-20(27)23(19)37-21(28)5-7-33-9-11-35-13-14-36-12-10-34-8-6-22-17-2-1-16(24(29)30)15-18(17)25(31)32/h1-2,15,22H,3-14H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• Molecular Weight: 528.47
• Reaxy-Rn: 29231042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29231042&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines Pyrrolidine-2-ones Dicarboximides Lactams Amino acids and derivatives Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organic oxides Organic zwitterions Hydrocarbon derivatives Carbonyl compounds Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Secondary aliphatic/aromatic amine - Pyrrolidone - 2-pyrrolidone - Dicarboximide - Pyrrolidine - Amino acid or derivatives - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic zwitterion - Organic oxygen compound - Amine - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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

• Molecular Weight: 528.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 18
• Exact Mass: 528.17 Da
• Monoisotopic Mass: 528.17 Da
• Topological Polar Surface Area: 204.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 756.000
• 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