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trans-Haloperidol N-Oxide

CAT: 0572-TRC-H103725-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H103725-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
150214-93-0
Synonyms
4-[trans-4-(4-Chlorophenyl)-4-hydroxy-1-oxido-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone; trans-4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone N-Oxide
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
O=C(CCC[N@+]1([O-])CC[C@](C2=CC=C(Cl)C=C2)(O)CC1)C3=CC=C(F)C=C3
Molecular Formula
C21H23ClFNO3
Molecular Weight
391.86
InChI
InChI=1S/C21H23ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2/t21-,24-
Additionnal Information
IUPAC name: (1r,4s)-4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)-4-hydroxypiperidine 1-oxide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Haloperidol N-Oxide
CAS Number150214-93-0
PubChem CID11825335
IUPAC Name4-[4-(4-chlorophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Molecular FormulaC21H23ClFNO3
Molecular Weight391.9
XLogP2.7
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity494
SMILES
C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(CCCC(=O)C3=CC=C(C=C3)F)[O-]
InChI
InChI=1S/C21H23ClFNO3/c22-18-7-5-17(6-8-18)21(26)11-14-24(27,15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChIKey
LDKZFGVWYVWUSG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Haloperidol N-Oxide
CAS: 150214-93-0
CID: 11825335
Formula: C21H23ClFNO3
MW: 391.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.9
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass391.1350495
Monoisotopic Mass391.1350495
Topological Polar Surface Area55.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity494
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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Alternative Products

CatalogName
CS-T-55497Trans-Haloperidol N-Oxide
CS-O-06079Haloperidol N-Oxide
CS-T-55496Cis-Haloperidol N-Oxide
RM-H121657-01Haloperidol-d4 N-Oxide
AR-H01039-01Haloperidol Decanoate N-Oxide
163144Cis/trans-Haloperidol N-Oxide [Mech. mix. of H103720/H103725]
451696Haloperidol Decanoate N-Oxide-d4 discontinued
CS-O-41038Trans-Bilastine N-Oxide
RM-R191651-01Trans-Risperidone N-Oxide
CS-EO-00177Risperidone Trans N-Oxide

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