52-86-8
Product Name:
Haloperidol
Formula:
C21H23ClFNO2
Synonyms:
4-[4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone;4-[4-(4-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone;4-[4-(p-Chlorophenyl)-4-hydroxypiperidino]-4′-fluorobutyrophenone;Haloperidol
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals |
| Melting Point | 148 |
| Solubility | 23.5 [ug/mL] (The mean of the results at pH 7.4) |
| Vapor Pressure | 4.8X10-11 mm Hg @ 25 °C /Estimated/ |
| LogP | 4.3 |
| LogS | -4.43 |
| Henry's Law Constant | Henry's Law constant = 2.3X10-14 atm-cu m/mol @ 25 °C /Estimated/ |
| Ionization Efficiency | Positive |
| Dissociation Constants | 8.65 |
| Collision Cross Section | 193.7 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2930 2942 2897 2921 2921 2887 2905 2885 2932 2915.9 2942 2942 2925 2925 2915 2970 2905 2965 2927.5 2916 2950 |
| Other Experimental Properties | Hydroxyl radical reaction rate constant = 1.2X10-10 cu cm/molec-sec @ 25 °C /Estimated/ |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H301:Acute toxicity,oral H315:Skin corrosion/irritation H317:Sensitisation, Skin H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation H361:Reproductive toxicity |
| Precautionary Statement Codes |
P201:Obtain special instructions before use. P202:Do not handle until all safety precautions have been read and understood. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 375.9 g/mol |
|---|---|
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 375.1401348 g/mol |
| Monoisotopic Mass | 375.1401348 g/mol |
| Topological Polar Surface Area | 40.5 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 451 |
| Isotope Atom Count | 0 |
| 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 |
PRODUCT INTRODUCTION
description
Haloperidol is a compound composed of a central piperidine structure with hydroxy and p-chlorophenyl substituents at position 4 and an N-linked p-fluorobutyrophenone moiety. It has a role as a serotonergic antagonist, a first generation antipsychotic, a dopaminergic antagonist, an antidyskinesia agent and an antiemetic. It is a hydroxypiperidine, an organofluorine compound, an aromatic ketone, a tertiary alcohol and a member of monochlorobenzenes.
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