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3,4-Dibromo-Mal-PEG8-Boc

CAT: 0804-HY-141007Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141007Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
3,4-Dibromo-Mal-PEG8-Boc is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2055198-02-0
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/3-4-dibromo-mal-peg8-boc.html
Purity
98.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(OC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCN1C(C(Br)=C(Br)C1=O)=O
Molecular Formula
C27H45Br2NO12
Molecular Weight
735.45
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
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Alkyl/ether Linkers; PEG Linkers

Chemical Information

3,4-Dibromo-Mal-PEG8-t-butyl ester
CAS Number2055198-02-0
PubChem CID126480500
IUPAC Nametert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC27H45Br2NO12
Molecular Weight735.5
XLogP0.9
Topological Polar Surface Area138
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count29
Heavy Atom Count42
Formal Charge0
Complexity782
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C(=C(C1=O)Br)Br
InChI
InChI=1S/C27H45Br2NO12/c1-27(2,3)42-22(31)4-6-34-8-10-36-12-14-38-16-18-40-20-21-41-19-17-39-15-13-37-11-9-35-7-5-30-25(32)23(28)24(29)26(30)33/h4-21H2,1-3H3
InChIKey
NRCHSTUDEZBNCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dibromo-Mal-PEG8-t-butyl ester
CAS: 2055198-02-0
CID: 126480500
Formula: C27H45Br2NO12
MW: 735.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight735.5
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count29
Exact Mass735.12880
Monoisotopic Mass733.13085
Topological Polar Surface Area138 Ų
Heavy Atom Count42
Formal Charge0
Complexity782
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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