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CHET3

CAT: 0931-T72066-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T72066-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2489231-47-0
Target
Endogenous Metabolite, Potassium Channel
Related Pathways
Membrane transporter/Ion channel, Metabolism
Purity
>99.99%
Bioactivity
CHET3 is a highly selective allosteric activator for TASK-3-containing K2P channels. CHET3 has shown potent in vivo analgesic effects in various acute and chronic pain models in rodents.
Smiles
N(C(NC=1NC(CSC2=CC=C(C)C=C2)=CC(=O)N1)=N)C=3C=C4C(=CC3)OCCO4
Molecular Formula
C21H21N5O3S
Molecular Weight
423.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CAS Number2489231-47-0
PubChem CID135450750
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
Molecular FormulaC21H21N5O3S
Molecular Weight423.5
XLogP2.2
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity717
SMILES
CC1=CC=C(C=C1)SCC2=CC(=O)NC(=N2)N=C(N)NC3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C21H21N5O3S/c1-13-2-5-16(6-3-13)30-12-15-11-19(27)25-21(24-15)26-20(22)23-14-4-7-17-18(10-14)29-9-8-28-17/h2-7,10-11H,8-9,12H2,1H3,(H4,22,23,24,25,26,27)
InChIKey
TWOGFEZVVKEUDZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methylphenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]guanidine
CAS: 2489231-47-0
CID: 135450750
Formula: C21H21N5O3S
MW: 423.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass423.13651072
Monoisotopic Mass423.13651072
Topological Polar Surface Area136 Ų
Heavy Atom Count30
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5814569CHET3

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