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Paliperidone Palmitate-d4

CAT: 0572-TRC-P141022-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P141022-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794685-21-4
Synonyms
9-Hydroxyrisperidone Palmitate-d4; Invega Sustenna-d4; Hexadecanoic Acid 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl](ethyl-d4)]-6,7,8,9-tetrahydro-2-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl Ester; RO 92670-d4;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
O=C1N2CCCC(OC(CCCCCCCCCCCCCCC)=O)C2=NC(C)=C1C([2H])([2H])C([2H])([2H])N3CCC(C4=NOC5=C4C=CC(F)=C5)CC3
Molecular Formula
C39H53D4FN4O4
Molecular Weight
668.92
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Paliperidone Palmitate-d4
CAS Number1794685-21-4
PubChem CID71751438
IUPAC Name[2-methyl-4-oxo-3-[1,1,2,2-tetradeuterio-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
Molecular FormulaC39H57FN4O4
Molecular Weight668.9
XLogP10.1
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count48
Formal Charge0
Complexity1090
SMILES
[2H]C([2H])(C1=C(N=C2C(CCCN2C1=O)OC(=O)CCCCCCCCCCCCCCC)C)C([2H])([2H])N3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI
InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/i23D2,27D2
InChIKey
VOMKSBFLAZZBOW-YPEWPAAVSA-N
Chemical Structure
2D Structure
2D structure of Paliperidone Palmitate-d4
CAS: 1794685-21-4
CID: 71751438
Formula: C39H57FN4O4
MW: 668.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight668.9
XLogP310.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass668.46149146
Monoisotopic Mass668.46149146
Topological Polar Surface Area88.2 Ų
Heavy Atom Count48
Formal Charge0
Complexity1090
Isotope Atom Count4
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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