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Endo-BCN-PEG4-PFP ester

CAT: 0804-HY-140073-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140073-01Size:5 mg
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Description
Endo-BCN-PEG4-PFP ester is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1]. endo-BCN-PEG4-PFP ester is a click chemistry reagent, it contains a BCN group that can undergo strain-promoted alkyne-azide cycloaddition (SPAAC) with molecules containing Azide groups.
CAS Number
2904607-26-5
UNSPSC
12352005
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/endo-bcn-peg4-pfp-ester.html
Purity
95.0
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
O=C(OCC1C2CCC#CCCC12)NCCOCCOCCOCCOCCC(OC3=C(F)C(F)=C(F)C(F)=C3F)=O
Molecular Formula
C28H34F5NO8
Molecular Weight
607.56
Precautions
H302, H315, H319, H335
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
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

endo-BCN-PEG4-PFP ester
CAS Number2904607-26-5
PubChem CID77078259
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC28H34F5NO8
Molecular Weight607.6
XLogP3.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Heavy Atom Count42
Formal Charge0
Complexity870
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCOCCOCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)CCC#C1
InChI
InChI=1S/C28H34F5NO8/c29-22-23(30)25(32)27(26(33)24(22)31)42-21(35)7-9-37-11-13-39-15-16-40-14-12-38-10-8-34-28(36)41-17-20-18-5-3-1-2-4-6-19(18)20/h18-20H,3-17H2,(H,34,36)
InChIKey
SWBZFLVGZRZGCI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of endo-BCN-PEG4-PFP ester
CAS: 2904607-26-5
CID: 77078259
Formula: C28H34F5NO8
MW: 607.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight607.6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count20
Exact Mass607.22045785
Monoisotopic Mass607.22045785
Topological Polar Surface Area102 Ų
Heavy Atom Count42
Formal Charge0
Complexity870
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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