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Aripiprazole

CAT: 0127-BUP17124-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17124-02Size:50 mg
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CAS Number
129722-12-9
Synonyms
OPC-14597
Purity
=98%
Smiles
O(CCCCN1CCN(CC1)C2=C(Cl)C(Cl)=CC=C2)C=3C=C4C(=CC3)CCC(=O)N4

Chemical Information

Aripiprazole

Aripiprazole is an N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders. It has a role as a serotonergic agonist, a H1-receptor antagonist, a drug metabolite and a second generation antipsychotic. It is a dichlorobenzene, a quinolone, an aromatic ether, a N-alkylpiperazine, a N-arylpiperazine and a delta-lactam.

CAS Number129722-12-9
PubChem CID60795
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.4
XLogP4.6
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity559
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
InChI
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey
CEUORZQYGODEFX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aripiprazole
CAS: 129722-12-9
CID: 60795
Formula: C23H27Cl2N3O2
MW: 448.4
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight448.4
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass447.1480325
Monoisotopic Mass447.1480325
Topological Polar Surface Area44.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity559
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
259688-01Aripiprazole

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