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PHA 568487

CAT: 0931-T61987-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T61987-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
527680-57-5
Target
Others, AChR
Related Pathways
Others, Neuroscience
Bioactivity
PHA-568487, a selective agonist of alpha-7 nicotinic acetylcholine receptor (α-7 nAchR), demonstrates rapid brain penetration and reduces oxidative stress and neuroinflammation.
Smiles
OC(=O)\C=C\C(O)=O.O=C(N[C@H]1CN2CCC1CC2)c1ccc2OCCOc2c1
Molecular Formula
C20H24N2O7
Molecular Weight
404.419
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PHA-568487 fumarate
CAS Number527680-57-5
PubChem CID56972212
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;(E)-but-2-enedioic acid
Molecular FormulaC20H24N2O7
Molecular Weight404.4
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity514
SMILES
C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C16H20N2O3.C4H4O4/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14;5-3(6)1-2-4(7)8/h1-2,9,11,13H,3-8,10H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
InChIKey
QYQZUGYJVHHHEE-QDSMGTAFSA-N
Chemical Structure
2D Structure
2D structure of PHA-568487 fumarate
CAS: 527680-57-5
CID: 56972212
Formula: C20H24N2O7
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass404.15835111
Monoisotopic Mass404.15835111
Topological Polar Surface Area125 Ų
Heavy Atom Count29
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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462342-01PHA 568487
HY-129674-01PHA 568487 (free base)
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