Haloperidol-d4 N-oxide

CAT: 0024-sc-491554Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-491554Size:1 mg

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CAS Number

1246815-56-4

Chemical Information

Haloperidol-d4 N-Oxide

CAS Number	1246815-56-4
PubChem CID	71317192
IUPAC Name	4-[4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-4-hydroxy-1-oxidopiperidin-1-ium-1-yl]-1-(4-fluorophenyl)butan-1-one
Molecular Formula	C21H23ClFNO3
Molecular Weight	395.9
XLogP	2.7
Topological Polar Surface Area	55.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	494

SMILES

[2H]C1=C(C(=C(C(=C1C2(CC[N+](CC2)(CCCC(=O)C3=CC=C(C=C3)F)[O-])O)[2H])[2H])Cl)[2H]

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/i5D,6D,7D,8D

InChIKey

LDKZFGVWYVWUSG-KDWZCNHSSA-N

Chemical Structure

2D Structure

CAS: 1246815-56-4

CID: 71317192

Formula: C21H23ClFNO3

MW: 395.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	395.9
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	395.1601564
Monoisotopic Mass	395.1601564
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	494
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-H121657-01	Haloperidol-d4 N-Oxide
TRC-H103717-100MG	Haloperidol Decanoate N-Oxide-d4
451696	Haloperidol Decanoate N-Oxide-d4 discontinued
FH23736-01	Haloperidol N-oxide
CS-T-55497	Trans-Haloperidol N-Oxide
CS-T-55496	Cis-Haloperidol N-Oxide
AR-H01039-01	Haloperidol Decanoate N-Oxide