4-Azido-2,3,5,6-tetrafluorobenzoic Acid N-Succinimidyl Ester - ≥97% , CAS No.126695-58-7

CAS: 126695-58-7 Cat. No.: A131078 Molecular Weight: 332.167 EC Number: 808-188-3

GRADE & PURITY ≥97%

Synonyms

1-[(4-Azido-2,3,5,6-tetrafluorobenzoyl)oxy]pyrrolidine-2,5-dione | N-Succinimidyl 4-Azido-2,3,5,6-tetrafluorobenzoate;4-azido-2,3,5,6-tetrafluorobenzoic acid 2,5-dioxo-pyrrolidin-1-yl ester | 4-Azido-2,3,5,6-tetrafluorobenzoic Acid N-Succinimidyl ester |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

4-N3Pfp-NHS ester is a noncleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs). 

Specifications

Synonyms

1-[(4-Azido-2, 3, 5, 6-tetrafluorobenzoyl)oxy]pyrrolidine-2, 5-dione | N-Succinimidyl 4-Azido-2, 3, 5, 6-tetrafluorobenzoate;4-azido-2, 3, 5, 6-tetrafluorobenzoic acid 2, 5-dioxo-pyrrolidin-1-yl ester | 4-Azido-2, 3, 5, 6-tetrafluorobenzoic Acid N-Succinimidyl ester |

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)OC(=O)C2=C(C(=C(C(=C2F)F)N=[N+]=[N-])F)F
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate
• InChIKey: HCTLWQSYGIBOFM-UHFFFAOYSA-N
• INCHI: 1S/C11H4F4N4O4/c12-6-5(7(13)9(15)10(8(6)14)17-18-16)11(22)23-19-3(20)1-2-4(19)21/h1-2H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)C2=C(C(=C(C(=C2F)F)N=[N+]=[N-])F)F
• Molecular Weight: 332.167
• Reaxy-Rn: 3633642
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3633642&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Phenylazides Benzoyl derivatives Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides Vinylogous halides Dicarboximides Azo compounds Azo imides Lactams Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Phenylazide - Benzoyl - Halobenzene - Fluorobenzene - Pyrrolidone - 2-pyrrolidone - Aryl fluoride - Aryl halide - Dicarboximide - Pyrrolidine - Vinylogous halide - Azo imide - Azo compound - Lactam - Carboxylic acid salt - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene 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

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 113 °C
• Molecular Weight: 332.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 332.017 Da
• Monoisotopic Mass: 332.017 Da
• Topological Polar Surface Area: 78.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 552.000
• 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