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Oxetorone fumarate

CAT: 0931-T24575-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T24575-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34522-46-8
Target
Serotonin Transporter, 5-HT Receptor, Histamine Receptor
Related Pathways
Neuroscience, GPCR/G Protein, Immunology/Inflammation
Purity
0.99809
Bioactivity
Oxetorone fumarate is a non-selective, orally active antagonist of serotonin and 5-HT receptors, exhibiting mild antihistamine and antiadrenergic properties, used for migraine treatment.
Smiles
OC(=O)\C=C\C(O)=O.CN(C)CCC=C1c2oc3ccccc3c2COc2ccccc12 |w:13.11|
Molecular Formula
C25H25NO6
Molecular Weight
435.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oxetorone Fumarate

See also: Oxetorone (has active moiety).

CAS Number34522-46-8
PubChem CID76971374
IUPAC Name3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
Molecular FormulaC25H25NO6
Molecular Weight435.5
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity580
SMILES
CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C21H21NO2.C4H4O4/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18;5-3(6)1-2-4(7)8/h3-6,8-12H,7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
DQHRYCOJUKGIDH-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Oxetorone Fumarate
CAS: 34522-46-8
CID: 76971374
Formula: C25H25NO6
MW: 435.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass435.16818752
Monoisotopic Mass435.16818752
Topological Polar Surface Area100 Ų
Heavy Atom Count32
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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