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PC Alkyne-PEG4-NHS ester

CAT: 0804-HY-140139-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140139-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PC Alkyne-PEG4-NHS ester is a cleavable 4 unit PEG ADC linker used in the synthesis of antibody-drug conjugates (ADCs) [1]. PC Alkyne-PEG4-NHS ester is a click chemistry reagent, it contains an Alkyne group and can undergo copper-catalyzed azide-alkyne cycloaddition (CuAAc) with molecules containing Azide groups.
CAS Number
1802907-98-7
UNSPSC
12352203
Hazard Statement
H302-H315-H319-H335
Target
ADC Linker
Type
ADC Related
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/pc-alkyne-peg4-nhs-ester.html
Purity
95.0
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(OC(C1=CC(OC)=C(OCCCC(NCCOCCOCCOCCOCC#C)=O)C=C1[N+]([O-])=O)C)ON2C(CCC2=O)=O
Molecular Formula
C29H39N3O14
Molecular Weight
653.63
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Beck A, et al. Strategies and challenges for the next generation of antibody-drug conjugates. Nat Rev Drug Discov. 2017 May;16 (5) :315-337.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
ADC Related
Clinical Information
No Development Reported
Isoform
Cleavable Linker

Chemical Information

PC Alkyne-PEG4-NHS carbonate ester
CAS Number1802907-98-7
PubChem CID102514778
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]butoxy]phenyl]ethyl carbonate
Molecular FormulaC29H39N3O14
Molecular Weight653.6
XLogP0.4
Topological Polar Surface Area203
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCOCC#C)OC)OC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C29H39N3O14/c1-4-10-40-13-15-42-17-18-43-16-14-41-12-9-30-26(33)6-5-11-44-25-20-23(32(37)38)22(19-24(25)39-3)21(2)45-29(36)46-31-27(34)7-8-28(31)35/h1,19-21H,5-18H2,2-3H3,(H,30,33)
InChIKey
AOWMPLACVFKCJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PC Alkyne-PEG4-NHS carbonate ester
CAS: 1802907-98-7
CID: 102514778
Formula: C29H39N3O14
MW: 653.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.6
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count24
Exact Mass653.24320293
Monoisotopic Mass653.24320293
Topological Polar Surface Area203 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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