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Brexpiprazole

CAT: 0127-BUP15463-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15463-02Size:10 mg
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CAS Number
913611-97-9
Synonyms
OPC-34712
Purity
=98%
Smiles
C(CCCOC=1C=C2C(=CC1)C=CC(=O)N2)N3CCN(C4=C5C(SC=C5)=CC=C4)CC3

Chemical Information

Brexpiprazole

Brexpiprazole is a N-arylpiperazine.

CAS Number913611-97-9
PubChem CID11978813
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Molecular FormulaC25H27N3O2S
Molecular Weight433.6
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
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4
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)
InChIKey
ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brexpiprazole
CAS: 913611-97-9
CID: 11978813
Formula: C25H27N3O2S
MW: 433.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass433.18239829
Monoisotopic Mass433.18239829
Topological Polar Surface Area73.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-15780-01Brexpiprazole
CS-P-00758Brexpiprazole Impurity 3 (Brexpiprazole N-Oxide)
HY-15780S-01Brexpiprazole-d8
NLB61238-01Brexpiprazole dihydrochloride
RM-R182401-01Brexpiprazole Impurity A
A13527-100Brexpiprazole 100mg
A13527-10Brexpiprazole 10mg
AR-B01965-01Brexpiprazole Benzofuran

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