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M-PEG9-phosphonic acid ethyl ester

CAT: 0804-HY-141313Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-141313Size:1 Each
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Description
M-PEG9-phosphonic acid ethyl ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2699881-07-5
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/m-peg9-phosphonic-acid-ethyl-ester.html
Solubility
10 mM in DMSO
Smiles
COCCOCCOCCOCCOCCOCCOCCOCCOCCP(OCC)(OCC)=O
Molecular Formula
C23H49O12P
Molecular Weight
548.60
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-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

m-PEG9-phosphonic acid ethyl ester
CAS Number2699881-07-5
PubChem CID91809463
IUPAC Name1-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methoxyethane
Molecular FormulaC23H49O12P
Molecular Weight548.6
XLogP-1.1
Topological Polar Surface Area119
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Heavy Atom Count36
Formal Charge0
Complexity462
SMILES
CCOP(=O)(CCOCCOCCOCCOCCOCCOCCOCCOCCOC)OCC
InChI
InChI=1S/C23H49O12P/c1-4-34-36(24,35-5-2)23-22-33-21-20-32-19-18-31-17-16-30-15-14-29-13-12-28-11-10-27-9-8-26-7-6-25-3/h4-23H2,1-3H3
InChIKey
KIIVVGDYMUAQDM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of m-PEG9-phosphonic acid ethyl ester
CAS: 2699881-07-5
CID: 91809463
Formula: C23H49O12P
MW: 548.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.6
XLogP3-1.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count31
Exact Mass548.29616399
Monoisotopic Mass548.29616399
Topological Polar Surface Area119 Ų
Heavy Atom Count36
Formal Charge0
Complexity462
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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