3-Azidopropanoic acid NHS ester - ≥98% , CAS No.850180-76-6

CAS: 850180-76-6 Cat. No.: A596186 Molecular Weight: 212.2 PubChem CID: 11514013

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

3-Azidopropanoic acid NHS ester is an azidopropanoic acid derivative that contains an NHS ester group. The azide group can undergo copper-catalyzed Click Chemistry reactions with alkyne, DBCO and BCN. The NHS ester can react with other primary amines to label proteins and antibodies.

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: C1CC(=O)N(C1=O)OC(=O)CCN=[N+]=[N-]
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-azidopropanoate
• InChIKey: WATICTZQAVLEKN-UHFFFAOYSA-N
• INCHI: 1S/C7H8N4O4/c8-10-9-4-3-7(14)15-11-5(12)1-2-6(11)13/h1-4H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)CCN=[N+]=[N-]
• PubChem CID: 11514013
• Molecular Weight: 212.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Lactams Azo imides Azo compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Azo compound - Azo imide - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic zwitterion - Organic salt - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolidine-2-ones. These are pyrrolidines which bear a C=O group at position 2 of the pyrrolidine ring.
• 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 DMSO, DCM, DMF
• Molecular Weight: 212.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 212.055 Da
• Monoisotopic Mass: 212.055 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 331.000
• 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