Cyclooctyne-O-PFP ester - ≥95% , CAS No.886209-60-5

CAS: 886209-60-5 Cat. No.: C648601 Formula: C₁₆H₁₃F₅O₃ Molecular Weight: 348.26 PubChem CID: 59511122

GRADE & PURITY ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Cyclooctyne-O-PFP ester is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs)

In Vitro

ADCs are comprised of an antibody to which is attached an ADC cytotoxin through an ADC linker. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Oil

IC50& Target:Cleavable

Specifications

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Cyclooctyne-O-PFP ester is a cleavable ADC linker used in the synthesis of antibody-drug conjugates (ADCs).

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

≥95%

Names and Identifiers

• Canonical Smiles: C1CCC#CC(CC1)OCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-cyclooct-2-yn-1-yloxyacetate
• InChIKey: FTKRNGMQMZGSDF-UHFFFAOYSA-N
• INCHI: 1S/C16H13F5O3/c17-11-12(18)14(20)16(15(21)13(11)19)24-10(22)8-23-9-6-4-2-1-3-5-7-9/h9H,1-4,6,8H2
• Isomeric SMILES: C1CCC#CC(CC1)OCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 59511122
• Molecular Weight: 348.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Fluorobenzenes Aryl fluorides Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Fluorobenzene - Halobenzene - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

• Solubility: DMSO : 100 mg/mL (287.14 mM; Need ultrasonic)
• Molecular Weight: 348.260 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 348.078 Da
• Monoisotopic Mass: 348.078 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 486.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1