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Deschlorohaloperidol

CAT: 0804-HY-112015-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-112015-01Size:5 mg
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Description
Deschlorohaloperidol (compound 8h) is an analogue of Haloperidol. Haloperidol is a dopamine D2 receptor (D2R) antagonist for schizophrenia[1].
CAS Number
3109-12-4
Product Name Alternative
R-1838
UNSPSC
12352005
Target
Dopamine Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/deschlorohaloperidol.html
Smiles
O=C(C1=CC=C(F)C=C1)CCCN2CCC(C3=CC=CC=C3)(O)CC2
Molecular Formula
C21H24FNO2
Molecular Weight
341.42
References & Citations
[1]Fyfe TJ, et, al. Structure-Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D2 Receptor. J Med Chem. 2019 Nov 14;62 (21) :9488-9520.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CAS Number3109-12-4
PubChem CID18367
IUPAC Name1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
Molecular FormulaC21H24FNO2
Molecular Weight341.4
XLogP2.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity420
SMILES
C1CN(CCC1(C2=CC=CC=C2)O)CCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H24FNO2/c22-19-10-8-17(9-11-19)20(24)7-4-14-23-15-12-21(25,13-16-23)18-5-2-1-3-6-18/h1-3,5-6,8-11,25H,4,7,12-16H2
InChIKey
FEFFZKPQSVTBAY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-Fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CAS: 3109-12-4
CID: 18367
Formula: C21H24FNO2
MW: 341.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass341.17910717
Monoisotopic Mass341.17910717
Topological Polar Surface Area40.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity420
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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