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Aripiprazole N1-Oxide

CAT: 0572-TRC-A771015-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A771015-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
573691-09-5
Synonyms
2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-oxido-1-piperazinyl]butoxy]-3,4-dihydro-; Aripiprazole N-Oxide; Aripiprazole Related Compound F (USP); Aripiprazole Imp. F (EP); Aripiprazole USP Related Compound F; Aripiprazole USP RC F; Aripiprazole Related Compound F; Aripiprazole Impurity F
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[O-][N+]1(CCCCOc2ccc3CCC(=O)Nc3c2)CCN(CC1)c4cccc(Cl)c4Cl
Molecular Formula
C23 H27 Cl2 N3 O3
Molecular Weight
464.38
InChI
InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)27-10-13-28(30,14-11-27)12-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Additionnal Information
IUPAC name: 7-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Aripiprazole N1-Oxide
CAS Number573691-09-5
PubChem CID10288582
IUPAC Name7-[4-[4-(2,3-dichlorophenyl)-1-oxidopiperazin-1-ium-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.4
XLogP4.1
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity603
SMILES
C1CC(=O)NC2=C1C=CC(=C2)OCCCC[N+]3(CCN(CC3)C4=C(C(=CC=C4)Cl)Cl)[O-]
InChI
InChI=1S/C23H27Cl2N3O3/c24-19-4-3-5-21(23(19)25)27-10-13-28(30,14-11-27)12-1-2-15-31-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey
ZNYNDJDSFMRJPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aripiprazole N1-Oxide
CAS: 573691-09-5
CID: 10288582
Formula: C23H27Cl2N3O3
MW: 464.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.4
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass463.1429471
Monoisotopic Mass463.1429471
Topological Polar Surface Area59.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity603
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

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