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Boc-PEG4-phosphonic acid ethyl ester

CAT: 0804-HY-141304Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-141304Size:1 Each
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Description
Boc-PEG4-phosphonic acid ethyl ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
1623791-77-4
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/boc-peg4-phosphonic-acid-ethyl-ester.html
Solubility
10 mM in DMSO
Smiles
CCOP(CCOCCOCCOCCOCCC(OC(C)(C)C)=O)(OCC)=O
Molecular Formula
C19H39O9P
Molecular Weight
442.48
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

Boc-PEG4-phosphonic acid ethyl ester
CAS Number1623791-77-4
PubChem CID134159717
IUPAC Nametert-butyl 3-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC19H39O9P
Molecular Weight442.5
XLogP0.4
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count29
Formal Charge0
Complexity441
SMILES
CCOP(=O)(CCOCCOCCOCCOCCC(=O)OC(C)(C)C)OCC
InChI
InChI=1S/C19H39O9P/c1-6-26-29(21,27-7-2)17-16-25-15-14-24-13-12-23-11-10-22-9-8-18(20)28-19(3,4)5/h6-17H2,1-5H3
InChIKey
NFPXAIMWNSOSKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Boc-PEG4-phosphonic acid ethyl ester
CAS: 1623791-77-4
CID: 134159717
Formula: C19H39O9P
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass442.23316982
Monoisotopic Mass442.23316982
Topological Polar Surface Area98.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity441
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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