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U 80816B

CAT: 0931-T71050-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T71050-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129057-55-2
Target
Others
Related Pathways
Others
Bioactivity
U 80816B is a cholinergic direct agonist.
Smiles
Br.Cc1cncn1CC#CCN1CCCC1=O
Molecular Formula
C12H16BrN3O
Molecular Weight
298.184
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

U 80816B

cholinergic direct agonist; U-80816E is the oxalate salt

CAS Number129057-55-2
PubChem CID188400
IUPAC Name1-[4-(5-methylimidazol-1-yl)but-2-ynyl]pyrrolidin-2-one;hydrobromide
Molecular FormulaC12H16BrN3O
Molecular Weight298.18
Topological Polar Surface Area38.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity328
SMILES
CC1=CN=CN1CC#CCN2CCCC2=O.Br
InChI
InChI=1S/C12H15N3O.BrH/c1-11-9-13-10-15(11)7-3-2-6-14-8-4-5-12(14)16;/h9-10H,4-8H2,1H3;1H
InChIKey
DDSRHBDDGVPKTL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of U 80816B
CAS: 129057-55-2
CID: 188400
Formula: C12H16BrN3O
MW: 298.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.18
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass297.04767
Monoisotopic Mass297.04767
Topological Polar Surface Area38.1 Ų
Heavy Atom Count17
Formal Charge0
Complexity328
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
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