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Tandospirone Impurity 21

CAT: 1299-RM-T011421-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T011421-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138332-79-3
Synonyms
(3aR,4R,7S,7aS) -2- (4- (4- (pyrimidin-2-yl) piperazin-1-yl) butyl) -3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3 (2H) -dione
Molecular Formula
C21H27N5O2
Molecular Weight
381.48
Target Alternative Name
Tandospirone
Product Name Synonym
(3aR,4R,7S,7aS) -2- (4- (4- (pyrimidin-2-yl) piperazin-1-yl) butyl) -3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3 (2H) -dione

Chemical Information

(1beta,2beta,3beta,4beta)-N-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-2,3-bicyclo[2.2.1]hept-5-enedicarbimide
CAS Number138332-79-3
PubChem CID101610354
IUPAC Name(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Molecular FormulaC21H27N5O2
Molecular Weight381.5
XLogP1.2
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
C1CN(CCN1CCCCN2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4)C5=NC=CC=N5
InChI
InChI=1S/C21H27N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3-7,15-18H,1-2,8-14H2/t15-,16+,17+,18-
InChIKey
JVHAASOSSONHOU-FZDBZEDMSA-N
Chemical Structure
2D Structure
2D structure of (1beta,2beta,3beta,4beta)-N-[4-[4-(2-Pyrimidinyl)-1-piperazinyl]butyl]-2,3-bicyclo[2.2.1]hept-5-enedicarbimide
CAS: 138332-79-3
CID: 101610354
Formula: C21H27N5O2
MW: 381.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.5
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass381.21647512
Monoisotopic Mass381.21647512
Topological Polar Surface Area69.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count4
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

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AR-T03979-01Tandospirone Impurity 5
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