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DBCO-PEG12-NHS ester

CAT: 0013-GTR19225689-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225689-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DBCO-PEG12-NHS ester is a heterobifunctional linker used to construct PROTACs for targeted protein degradation research. Its DBCO group enables efficient, bioorthogonal conjugation with azide-modified molecules, facilitating the assembly of PROTACs for both in vitro biochemical and in vivo preclinical studies.
CAS Number
2093934-94-0
Product Name Alternative
DBCO PEG12 NHS ester, DBCOPEG12NHS ester, DBCO-PEG-12-NHS ester, DBCO-PEG12-NHS ester, Alkyl/ether, PEGs
Field of Research
Pharmacology & Drug Discovery
Purity
97.01% (May vary between batches)
Solubility
DMSO:80 mg/mL
Smiles
O=C (CCC (=O) N1C2C (C#CC3C (C1) =CC=CC=3) =CC=CC=2) NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC (=O) ON1C (CCC1=O) =O
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DBCO-PEG12-NHS ester
CAS Number2093934-94-0
PubChem CID134827745
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC50H71N3O18
Molecular Weight1002.1
XLogP-0.8
Topological Polar Surface Area224
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count18
Rotatable Bond Count44
Heavy Atom Count71
Formal Charge0
Complexity1530
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChI
InChI=1S/C50H71N3O18/c54-46(11-12-47(55)52-41-44-7-2-1-5-42(44)9-10-43-6-3-4-8-45(43)52)51-16-18-60-20-22-62-24-26-64-28-30-66-32-34-68-36-38-70-40-39-69-37-35-67-33-31-65-29-27-63-25-23-61-21-19-59-17-15-50(58)71-53-48(56)13-14-49(53)57/h1-8H,11-41H2,(H,51,54)
InChIKey
AFUFPIOHTWMNMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DBCO-PEG12-NHS ester
CAS: 2093934-94-0
CID: 134827745
Formula: C50H71N3O18
MW: 1002.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1002.1
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count18
Rotatable Bond Count44
Exact Mass1001.47326242
Monoisotopic Mass1001.47326242
Topological Polar Surface Area224 Ų
Heavy Atom Count71
Formal Charge0
Complexity1530
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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