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Buspirone

CAT: 0127-BUP10786-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10786-01Size:5 mg
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CAS Number
36505-84-7
Synonyms
Buspirone free base, Ansial
Purity
=98%
Smiles
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1

Chemical Information

Buspirone

Buspirone is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(piperazin-1-yl)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N4 position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, an organic heteropolycyclic compound, a member of pyrimidines, a N-alkylpiperazine, a N-arylpiperazine and a member of piperidones. It is a conjugate base of a buspirone(1+).

CAS Number36505-84-7
PubChem CID2477
IUPAC Name8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
Molecular FormulaC21H31N5O2
Molecular Weight385.5
XLogP2.6
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity529
SMILES
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
InChIKey
QWCRAEMEVRGPNT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Buspirone
CAS: 36505-84-7
CID: 2477
Formula: C21H31N5O2
MW: 385.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass385.24777525
Monoisotopic Mass385.24777525
Topological Polar Surface Area69.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity529
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
FB172600-01Buspirone
CS-O-45471Buspirone D23
FP19364-01Buspirone hydrochloride
C10059-1gBuspirone HCl
CS-O-61055Buspirone-d15
AFA48159-01Dihydroxy buspirone

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