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Bromo-PEG5-phosphonic acid diethyl ester

CAT: 0804-HY-141301Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-141301Size:1 Each
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Description
Bromo-PEG5-phosphonic acid diethyl ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
1446282-41-2
UNSPSC
12352211
Hazard Statement
H302-H315-H319-H335
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bromo-peg5-phosphonic-acid-diethyl-ester.html
Solubility
10 mM in DMSO
Smiles
O=P(OCC)(CCOCCOCCOCCOCCOCCBr)OCC
Molecular Formula
C16H34BrO8P
Molecular Weight
465.31
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

Bromo-PEG5-phosphonic acid diethyl ester
CAS Number1446282-41-2
PubChem CID77078413
IUPAC Name1-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]-2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethane
Molecular FormulaC16H34BrO8P
Molecular Weight465.31
XLogP0.2
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Heavy Atom Count26
Formal Charge0
Complexity325
SMILES
CCOP(=O)(CCOCCOCCOCCOCCOCCBr)OCC
InChI
InChI=1S/C16H34BrO8P/c1-3-24-26(18,25-4-2)16-15-23-14-13-22-12-11-21-10-9-20-8-7-19-6-5-17/h3-16H2,1-2H3
InChIKey
LVKZCSJHVKMWKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromo-PEG5-phosphonic acid diethyl ester
CAS: 1446282-41-2
CID: 77078413
Formula: C16H34BrO8P
MW: 465.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.31
XLogP30.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count21
Exact Mass464.11747
Monoisotopic Mass464.11747
Topological Polar Surface Area81.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity325
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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