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DBCO-NHS ester 3

CAT: 0013-GTR19225696-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225696-01Size:100 mg
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Description
DBCO-NHS ester 3 (Compound 12) is a cleavable linker for constructing antibody-drug conjugates (ADCs) . It is widely used in chemical biology and ADC research for in vitro labeling and in vivo targeted drug delivery applications, facilitating the study of cancer therapeutics.
CAS Number
1393350-27-0
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (ON1C (=O) CCC1=O) CCCC (=O) N2C=3C=CC=CC3C#CC=4C=CC=CC4C2
Molecular Formula
C24H20N2O5
Molecular Weight
416.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DBCO-NHS ester 3
CAS Number1393350-27-0
PubChem CID139600274
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoate
Molecular FormulaC24H20N2O5
Molecular Weight416.4
XLogP2.1
Topological Polar Surface Area84
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity793
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C24H20N2O5/c27-21(10-5-11-24(30)31-26-22(28)14-15-23(26)29)25-16-19-8-2-1-6-17(19)12-13-18-7-3-4-9-20(18)25/h1-4,6-9H,5,10-11,14-16H2
InChIKey
CFQHVJJWCDJMLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-NHS ester 3
CAS: 1393350-27-0
CID: 139600274
Formula: C24H20N2O5
MW: 416.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass416.13722174
Monoisotopic Mass416.13722174
Topological Polar Surface Area84 Ų
Heavy Atom Count31
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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