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Exo BCN-O-PNB

CAT: 0804-HY-133406-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-133406-01Size:100 mg
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Description
Exo BCN-O-PNB is an alkyl/ether-based PROTAC linker that can be used in the synthesis of PROTACs[1]. exo BCN-O-PNB 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
1380006-72-3
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/exo-bcn-o-pnb.html
Purity
98.0
Solubility
10 mM in DMSO
Smiles
O=C(OC[C@H]1[C@]2([H])CCC#CCC[C@]12[H])OC3=CC=C([N+]([O-])=O)C=C3
Molecular Formula
C17H17NO5
Molecular Weight
315.32
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

Chemical Information

endo-BCN-O-PNB
CAS Number1380006-72-3
PubChem CID77078536
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl (4-nitrophenyl) carbonate
Molecular FormulaC17H17NO5
Molecular Weight315.32
XLogP4.3
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity502
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])CCC#C1
InChI
InChI=1S/C17H17NO5/c19-17(23-13-9-7-12(8-10-13)18(20)21)22-11-16-14-5-3-1-2-4-6-15(14)16/h7-10,14-16H,3-6,11H2/t14-,15+,16?
InChIKey
QXNXOXMDBLHIDB-XYPWUTKMSA-N
Chemical Structure
2D Structure
2D structure of endo-BCN-O-PNB
CAS: 1380006-72-3
CID: 77078536
Formula: C17H17NO5
MW: 315.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.32
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass315.11067264
Monoisotopic Mass315.11067264
Topological Polar Surface Area81.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity502
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5770808exo BCN-O-PNB
GTR19189773-01Endo-BCN-O-PNB
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GTR19234755-01PNB-001
MBS5771645TCO-PNB ester
MBS5779941BCN-E-BCN
OR1075868-01(2Z) -TCO-PNB ester
OR1035674(2E) -TCO-PNB ester
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