Cyclooctyne-O-NHS ester - ≥98% , CAS No.1425803-45-7

CAS: 1425803-45-7 Cat. No.: C649495 分子式: C₁₄H₁₇NO₅ 分子量: 279.29 EC番号: 966-333-7 PubChem CID: 118384301

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Cyclooctyne-O-NHS 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:Solid

IC50& Target:Cleavable

Specifications

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C,Argon charged

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1CCC#CC(CC1)OCC(=O)ON2C(=O)CCC2=O
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-cyclooct-2-yn-1-yloxyacetate
• InChIKey: KSXCIPWSNSHGIM-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO5/c16-12-8-9-13(17)15(12)20-14(18)10-19-11-6-4-2-1-3-5-7-11/h11H,1-4,6,8-10H2
• 異性体SMILES: C1CCC#CC(CC1)OCC(=O)ON2C(=O)CCC2=O
• PubChem CID: 118384301
• 分子量: 279.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidine-2-ones
• Alternative Parents: Dicarboximides Carboxylic acid salts Monocarboxylic acids and derivatives Haloacetylenes and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 2-pyrrolidone - Dicarboximide - Carboxylic acid salt - Haloacetylene or derivatives - Azacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: DMSO : 100 mg/mL (358.05 mM; Need ultrasonic)
• 分子量: 279.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 279.111 Da
• Monoisotopic Mass: 279.111 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 456.000
• 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