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Paliperidone 9-Keto Impurity

CAT: 1596-AR-P01097-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01097-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189516-65-1
Synonyms
3- (2- (4- (6-fluorobenzo[d]isoxazol-3-yl) piperidin-1-yl) ethyl) -2-methyl-7,8-dihydro-4H-pyrido[1,2-a]pyrimidine-4,9 (6H) -dione; 9-Keto Risperidone
Molecular Formula
C23H25FN4O3
Molecular Weight
424.48
API Name
Paliperidone

Chemical Information

9-Keto Risperidone
CAS Number1189516-65-1
PubChem CID44608359
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione
Molecular FormulaC23H25FN4O3
Molecular Weight424.5
XLogP2.2
Topological Polar Surface Area79
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity805
SMILES
CC1=C(C(=O)N2CCCC(=O)C2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI
InChI=1S/C23H25FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15H,2-3,6-12H2,1H3
InChIKey
AUSFXKQDZJPCTA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Keto Risperidone
CAS: 1189516-65-1
CID: 44608359
Formula: C23H25FN4O3
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass424.19106883
Monoisotopic Mass424.19106883
Topological Polar Surface Area79 Ų
Heavy Atom Count31
Formal Charge0
Complexity805
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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