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

CAS: 1425803-45-7 Cat. No.: C649495 분자식: C₁₄H₁₇NO₅ 분자량: 279.29 EC 번호: 966-333-7 PubChem CID: 118384301

GRADE & PURITY ≥98%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: C1CCC#CC(CC1)OCC(=O)ON2C(=O)CCC2=O
• PubChem CID: 118384301
• 분자량: 279.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: DMSO : 100 mg/mL (358.05 mM; Need ultrasonic)
• 분자량: 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