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Brexpiprazole-d8

CAT: 0572-TRC-B677387-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B677387-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1427049-19-1
Synonyms
7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)butoxy]-1H-quinolin-2-one-d8; OPC 34712-d8; 2(1H)-Quinolinone, 7-[4-(4-benzo[b]thien-4-yl-1-piperazinyl)butoxy-1,1,2,2,3,3,4,4-d8]-; 7-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy-1,1,2,2,3,3,4,4-d8]-2(1H)-quinolinone; 7-[4-(4-(Benzo[b]thien-4-yl)-piperazin-1-yl)-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-1H-quinolin-2-one; Brexpiprazole-D8 (butoxy-D8)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(Oc1ccc2C=CC(=O)Nc2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])N3CCN(CC3)c4cccc5sccc45
Molecular Formula
C25H19D8N3O2S
Molecular Weight
441.62
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/i1D2,2D2,11D2,16D2
Additionnal Information
IUPAC name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-1,1,2,2,3,3,4,4-octadeuteriobutoxy]-1H-quinolin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one
CAS Number1427049-19-1
PubChem CID89428953
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O2S
Molecular Weight441.6
XLogP4.7
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity636
SMILES
[2H]C1(C(N(C(C(N1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)([2H])[2H])([2H])[2H])C4=C5C=CSC5=CC=C4)([2H])[2H])[2H]
InChI
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)/i12D2,13D2,14D2,15D2
InChIKey
ZKIAIYBUSXZPLP-DHNBGMNGSA-N
Chemical Structure
2D Structure
2D structure of 7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-1H-quinolin-2-one
CAS: 1427049-19-1
CID: 89428953
Formula: C25H27N3O2S
MW: 441.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass441.23261225
Monoisotopic Mass441.23261225
Topological Polar Surface Area73.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity636
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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HY-142249S-01Brexpiprazole-d8 (hydrochloride)
CS-O-16168Brexpiprazole-Piperazin-d8
HY-133152S-01Brexpiprazole S-oxide-d8
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