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Buspirone N-oxide

CAT: 0013-GTR19253946-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253946-01Size:50 mg
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Description
Buspirone N-oxide (Bu N-oxide) is a metabolite of Buspirone. Buspirone is an orally active 5-HT1A receptor agonist and a dopamine D2 (dopamine D2) autoreceptor antagonist. It is an anxiolytic agent used for research in generalized anxiety disorder.
CAS Number
220747-81-9
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
O=C1N (C (=O) CC2 (C1) CCCC2) CCCCN3 (=O) CCN (C4=NC=CC=N4) CC3
Molecular Formula
C21H31N5O3
Molecular Weight
401.503
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Buspirone N-oxide
CAS Number220747-81-9
PubChem CID15234439
IUPAC Name8-[4-(1-oxido-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Molecular FormulaC21H31N5O3
Molecular Weight401.5
XLogP2.1
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity573
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCC[N+]3(CCN(CC3)C4=NC=CC=N4)[O-]
InChI
InChI=1S/C21H31N5O3/c27-18-16-21(6-1-2-7-21)17-19(28)25(18)10-3-4-13-26(29)14-11-24(12-15-26)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey
PXFOIYSPRVISSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Buspirone N-oxide
CAS: 220747-81-9
CID: 15234439
Formula: C21H31N5O3
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass401.24268987
Monoisotopic Mass401.24268987
Topological Polar Surface Area84.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity573
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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Alternative Products

CatalogName
AR-B02286-01Buspirone N-Oxide
TRC-B689860-100MGBuspirone N-Oxide Oxalate Salt
AR-B02294-01Buspirone EP Impurity N
TRC-B689851-0.5MGBuspirone-d8 HCl (n-butyl-d8)
CS-O-57428N-Nitroso Buspirone Impurity 1-d8
CS-O-02711Buspirone-d8 Hydrochloride (N-butyl-d8)
CS-O-57431N-Nitroso Buspirone Impurity 1-d4
AR-B05684-01N-Nitroso Buspirone impurity ; 2- (4-Nitrosopiperazin-1-yl) pyrimidine
FB172600-01Buspirone

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