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TC 2559 difumarate

CAT: 0013-GTR19200772-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200772-01Size:1 mg
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Description
This small molecule is a selective partial agonist of the neuronal α4β2 nicotinic acetylcholine receptor (nAChR) . It is a valuable research tool for investigating receptor function, neuropharmacology, and the mechanisms underlying addiction and cognitive disorders in both in vitro and in vivo experimental models.
CAS Number
212332-35-9
Field of Research
Neuroscience
Smiles
OC (/C=C/C (O) =O) =O.CNCC/C=C/C1=CN=CC (OCC) =C1.CNCC/C=C/C2=CN=CC (OCC) =C2.OC (/C=C/C (O) =O) =O.OC (/C=C/C (O) =O) =O
Molecular Formula
C12H18N2O·3/2C4H404
Molecular Weight
380.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

TC 2559 Difumarate
CAS Number212332-35-9
PubChem CID56972184
IUPAC Namebis((E)-but-2-enedioic acid);(E)-4-(5-ethoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
Molecular FormulaC20H26N2O9
Molecular Weight438.4
Topological Polar Surface Area183
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity301
SMILES
CCOC1=CN=CC(=C1)/C=C/CCNC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C12H18N2O.2C4H4O4/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2;2*5-3(6)1-2-4(7)8/h4,6,8-10,13H,3,5,7H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b6-4+;2*2-1+
InChIKey
GEWVPSJQGJBDLM-MYBAKCFCSA-N
Chemical Structure
2D Structure
2D structure of TC 2559 Difumarate
CAS: 212332-35-9
CID: 56972184
Formula: C20H26N2O9
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass438.16383041
Monoisotopic Mass438.16383041
Topological Polar Surface Area183 Ų
Heavy Atom Count31
Formal Charge0
Complexity301
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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