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3-AQC

CAT: 0607-B6399-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6399-50Size:50 mg
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Description
5-HT3 antagonist
CAS Number
201216-42-4
Product Name Alternative
3-(4-allylpiperazin-1-yl)quinoxaline-2-carbonitrile fumarate
Field of Research
GPCR G protein 5-HT Receptor
Purity
0.98
Form
Yellow crystalline solid
Solubility
<39.54mg/ml in DMSO
Smiles
OC(/C=C/C(O)=O)=O.N#CC1=NC2=CC=CC=C2N=C1N3CCN(CC=C)CC3
Molecular Formula
C16H17N5·C4H4O4
Molecular Weight
395.42
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

3-(4-Allylpiperazin-1-YL)-2-quinoxalinecarbonitrile maleate
CAS Number201216-42-4
PubChem CID11567402
IUPAC Name(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile
Molecular FormulaC20H21N5O4
Molecular Weight395.4
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity525
SMILES
C=CCN1CCN(CC1)C2=NC3=CC=CC=C3N=C2C#N.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
UHLVYEOCPBNJNA-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Allylpiperazin-1-YL)-2-quinoxalinecarbonitrile maleate
CAS: 201216-42-4
CID: 11567402
Formula: C20H21N5O4
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass395.15935417
Monoisotopic Mass395.15935417
Topological Polar Surface Area131 Ų
Heavy Atom Count29
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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