DBCO-NHS ester - ≥97% , CAS No.1353016-71-3

CAS: 1353016-71-3 Cat. No.: D595518 Molecular Weight: 402.40 EC Number: 978-533-1

GRADE & PURITY ≥97%

Synonyms

DBCO-NHS | N-Succinimidyl 4-[(5-Aza-3,4:7,8-dibenzocyclooct-1-yne)-5-yl]-4-oxobutyrate | (2,5-dioxopyrrolidin-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate | Dibenzocyclooctyne-N-hydroxysuccinimidyl ester

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

DBCO-NHS Ester is an amine-reactive compound and can be used to modify an amine-containing molecule in organic solvents (limited solubility in aqueous media). It reacts with primary amines such as the side chain of lysine residues or aminosilane-coated surfaces at neutral or slightly basic pH to form covalent bonds. The low mass weight will add minimal spacer to modified molecules. DBCO is commonly used for copper-free Click Chemistry reactions.

Specifications

Synonyms

DBCO-NHS | N-Succinimidyl 4-[(5-Aza-3, 4:7, 8-dibenzocyclooct-1-yne)-5-yl]-4-oxobutyrate | (2, 5-dioxopyrrolidin-1-yl) 4-(2-azatricyclo[10.4.0.04, 9]hexadeca-1(16), 4, 6, 8, 12, 14-hexaen-10-yn-2-yl)-4-oxobutanoate | Dibenzocyclooctyne-N-hydroxysuccinimidyl ester

Specifications & Purity

≥97%

Storage

Protected from light, 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)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoate
• InChIKey: XCEBOJWFQSQZKR-UHFFFAOYSA-N
• INCHI: 1S/C23H18N2O5/c26-20(13-14-23(29)30-25-21(27)11-12-22(25)28)24-15-18-7-2-1-5-16(18)9-10-17-6-3-4-8-19(17)24/h1-8H,11-15H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
• Molecular Weight: 402.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Pyrrolidine-2-ones Tertiary carboxylic acid amides Dicarboximides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolidone - 2-pyrrolidone - Benzenoid - Dicarboximide - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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
• Sensitivity: Light，Moisture and Heat sensitive
• Molecular Weight: 402.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 402.122 Da
• Monoisotopic Mass: 402.122 Da
• Topological Polar Surface Area: 84.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 778.000
• 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

References

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3. Siqiang Wang, Kai Li, Zitang Xu, Hao Wang, Qiyang Wang, Ao Lin, Pengbo Wang, Xiaoman Xie, Li Xu, Yunjun Yan.  (2026)  Mussel-inspired bioadhesive via enzymatic adhesive peptide synthesis and liquid-liquid phase separation for robust adhesion in harsh environments.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.173645]

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