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Paliperidone Laurate

CAT: 0572-TRC-P141015-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P141015-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2987406-52-8
Synonyms
3-(2-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl Dodecanoate;
Hazard Statement
No Data Available
Smiles
O=C1N2CCCC(OC(CCCCCCCCCCC)=O)C2=NC(C)=C1CCN3CCC(C4=NOC5=C4C=CC(F)=C5)CC3
Molecular Formula
C35H49FN4O4
Molecular Weight
608.79
InChI
InChI=1S/C35H49FN4O4/c1-3-4-5-6-7-8-9-10-11-14-32(41)43-30-13-12-20-40-34(30)37-25(2)28(35(40)42)19-23-39-21-17-26(18-22-39)33-29-16-15-27(36)24-31(29)44-38-33/h15-16,24,26,30H,3-14,17-23H2,1-2H3
Additionnal Information
IUPAC name: 3-(2-(4-(6-fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)ethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl dodecanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Paliperidone Laurate
CAS Number2987406-52-8
PubChem CID171379254
IUPAC Name[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] dodecanoate
Molecular FormulaC35H49FN4O4
Molecular Weight608.8
XLogP7.9
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count44
Formal Charge0
Complexity1030
SMILES
CCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
InChI
InChI=1S/C35H49FN4O4/c1-3-4-5-6-7-8-9-10-11-14-32(41)43-30-13-12-20-40-34(30)37-25(2)28(35(40)42)19-23-39-21-17-26(18-22-39)33-29-16-15-27(36)24-31(29)44-38-33/h15-16,24,26,30H,3-14,17-23H2,1-2H3
InChIKey
QULOUGHVLSUICG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Paliperidone Laurate
CAS: 2987406-52-8
CID: 171379254
Formula: C35H49FN4O4
MW: 608.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.8
XLogP37.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass608.37378422
Monoisotopic Mass608.37378422
Topological Polar Surface Area88.2 Ų
Heavy Atom Count44
Formal Charge0
Complexity1030
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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