TC 2559 difumarate

CAT: 0607-B7168-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-B7168-5Size:5 mg

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Description

partial agonist of α4β2 nicotinic acetylcholine receptor

CAS Number

212332-35-9

Product Name Alternative

(E)-4-(5-ethoxypyridin-3-yl)-N-methylbut-3-en-1-amine difumarate

Field of Research

Neuroscience Nicotinic Receptor

Purity

0.98

Form

White solid

Solubility

<43.84mg/ml in H2O

Smiles

CNCC/C=C/C1=CC(OCC)=CN=C1.OC(/C=C/C(O)=O)=O.OC(/C=C/C(O)=O)=O

Molecular Formula

C12H18N2O·2C4H4O4

Molecular Weight

438.43

Shipping Conditions

Blue ice

Storage Conditions

Desiccate at RT.

Chemical Information

TC 2559 Difumarate

CAS Number	212332-35-9
PubChem CID	56972184
IUPAC Name	bis((E)-but-2-enedioic acid);(E)-4-(5-ethoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
Molecular Formula	C20H26N2O9
Molecular Weight	438.4
Topological Polar Surface Area	183
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Heavy Atom Count	31
Formal Charge	0
Complexity	301

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

CAS: 212332-35-9

CID: 56972184

Formula: C20H26N2O9

MW: 438.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	438.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	10
Exact Mass	438.16383041
Monoisotopic Mass	438.16383041
Topological Polar Surface Area	183 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	301
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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T23425-01	TC 2559 difumarate
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TC 2559 difumarate

Chemical Information

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