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5-Fluoro Paliperidone

CAT: 0572-TRC-F595170-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F595170-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346598-34-2
Synonyms
3-[2-[4-(5-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC1=C(CCN2CCC(CC2)c3noc4ccc(F)cc34)C(=O)N5CCCC(O)C5=N1
Molecular Formula
C23H27FN4O3
Molecular Weight
426.48
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Fluoro Paliperidone
CAS Number1346598-34-2
PubChem CID59592032
IUPAC Name3-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Molecular FormulaC23H27FN4O3
Molecular Weight426.5
XLogP2.2
Topological Polar Surface Area82.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity764
SMILES
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=C(C=C5)F
InChI
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-13-16(24)4-5-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
InChIKey
SVATZOFABXGUAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Fluoro Paliperidone
CAS: 1346598-34-2
CID: 59592032
Formula: C23H27FN4O3
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass426.20671890
Monoisotopic Mass426.20671890
Topological Polar Surface Area82.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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