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Brexpiprazole S-oxide D8

CAT: 0931-T10611-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T10611-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2748605-29-8
Target
Dopamine Receptor, 5-HT Receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
Brexpiprazole S-oxide D8 (DM-3411 D8) is a deuterium-labeled Brexpiprazole S-oxide, the primary metabolite of Brexpiprazole, which is a partial agonist of human 5-HT1A and dopamine receptors (Kis: 0.12 nM and 0.3 nM) .
Smiles
O=S1C=CC2=C(N3C([2H])([2H])C([2H])([2H])N(CCCCOC4=CC=C(C=CC(N5)=O)C5=C4)C([2H])([2H])C3([2H])[2H])C=CC=C21
Molecular Formula
C25H19D8N3O3S
Molecular Weight
457.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Brexpiprazole S-oxide-d8
CAS Number2748605-29-8
PubChem CID145925686
IUPAC Name7-[4-[2,2,3,3,5,5,6,6-octadeuterio-4-(1-oxo-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O3S
Molecular Weight457.6
XLogP3.1
Topological Polar Surface Area81.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity749
SMILES
[2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)([2H])[2H])([2H])[2H])C4=C5C=CS(=O)C5=CC=C4)([2H])[2H])[2H]
InChI
InChI=1S/C25H27N3O3S/c29-25-9-7-19-6-8-20(18-22(19)26-25)31-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-32(24)30/h3-10,17-18H,1-2,11-16H2,(H,26,29)/i12D2,13D2,14D2,15D2
InChIKey
VJYXYAVCCLPIPM-DHNBGMNGSA-N
Chemical Structure
2D Structure
2D structure of Brexpiprazole S-oxide-d8
CAS: 2748605-29-8
CID: 145925686
Formula: C25H27N3O3S
MW: 457.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass457.22752687
Monoisotopic Mass457.22752687
Topological Polar Surface Area81.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity749
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
443423Brexpiprazole S-Oxide
MBS5766226Brexpiprazole S-oxide D8
HY-133152S-01Brexpiprazole S-oxide-d8
AR-B01961-01Brexpiprazole N-Oxide
AR-B07613-01Brexpiprazole N4-Oxide
CS-P-00758Brexpiprazole Impurity 3 (Brexpiprazole N-Oxide)
AR-B01981-01Brexpiprazole Di-N-Oxide
AR-B07598-01Brexpiprazole-d8 N-Oxide
RM-R182419-01Brexpiprazole Impurity S
AR-T04923-01Thiopropanal S-oxide (Propanethial S-oxide)

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