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Buspirone EP Impurity E

CAT: 1299-RM-B161805-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B161805-02Size:25 mg
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CAS Number
257877-43-3
Synonyms
[1-[2-Oxo-2-[[4-[4- (pyrimidin-2-yl) piperazin-1-yl]butyl]amino]ethyl] cyclopentyl]acetic acid
Molecular Formula
C21H33N5O3
Molecular Weight
403.52
Target Alternative Name
Buspirone
Product Name Synonym
[1-[2-Oxo-2-[[4-[4- (pyrimidin-2-yl) piperazin-1-yl]butyl]amino]ethyl] cyclopentyl]acetic acid

Chemical Information

seco-(8,9)-Buspirone Carboxylic Acid
CAS Number257877-43-3
PubChem CID101000528
IUPAC Name2-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butylamino]ethyl]cyclopentyl]acetic acid
Molecular FormulaC21H33N5O3
Molecular Weight403.5
XLogP-0.3
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity524
SMILES
C1CCC(C1)(CC(=O)NCCCCN2CCN(CC2)C3=NC=CC=N3)CC(=O)O
InChI
InChI=1S/C21H33N5O3/c27-18(16-21(17-19(28)29)6-1-2-7-21)22-8-3-4-11-25-12-14-26(15-13-25)20-23-9-5-10-24-20/h5,9-10H,1-4,6-8,11-17H2,(H,22,27)(H,28,29)
InChIKey
CXFNXCYJILJTDA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of seco-(8,9)-Buspirone Carboxylic Acid
CAS: 257877-43-3
CID: 101000528
Formula: C21H33N5O3
MW: 403.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass403.25833993
Monoisotopic Mass403.25833993
Topological Polar Surface Area98.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity524
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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