Reduced haloperidol

Base Information

• Chemical Name: Reduced haloperidol
• CAS No.: 34104-67-1
• Molecular Formula: C21H25ClFNO2
• Molecular Weight: 377.886
• Hs Code.: 2933399090
• UNII: D9M1Q7KW8U
• DSSTox Substance ID: DTXSID80929321
• Nikkaji Number: J31.369F
• Pharos Ligand ID: GKTT9G9TDUJA
• ChEMBL ID: CHEMBL1036
• Mol file: 34104-67-1.mol

Synonyms:4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanol;hydroxyhaloperidol;reduced haloperidol

Chemical Property of Reduced haloperidol

Chemical Property:

• Vapor Pressure: 4.08E-12mmHg at 25°C
• Melting Point: 125-127°C
• Boiling Point: 531.2°C at 760 mmHg
• Flash Point: 275.1°C
• PSA: 43.70000
• Density: 1.247g/cm³
• LogP: 4.21420
• Storage Temp.: Refrigerator
• Solubility.: DMSO: soluble10mg/mL
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 377.1557849
• Heavy Atom Count: 26
• Complexity: 414

Purity/Quality:

98%Min ^*data from raw suppliers

ReducedHaloperidol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O
• Uses: Haloperidol Metabolite II

Technology Process of Reduced haloperidol

There total 8 articles about Reduced haloperidol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

haloperidol (52-86-8) → reduced haloperidol (34104-67-1,136271-60-8)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 0 - 20 ℃; for 12h;

DOI:10.1016/j.ejmech.2021.114091

Reference yield: 67.0%

4-(4-chlorophenyl)-4-hydroxypiperidine (39512-49-7) + (+/-)-4-chloro-1-(4-fluorophenyl)butan-1-ol (51787-87-2) → reduced haloperidol (34104-67-1,136271-60-8)

Guidance literature:

With sodium hydrogencarbonate; potassium iodide; In toluene; for 24h; Reflux;

DOI:10.1021/acs.jmedchem.9b00864

Reference yield:

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)-4-oxobutan-1-one (34104-51-3) → reduced haloperidol (34104-67-1,136271-60-8)

Guidance literature:

In tetrahydrofuran; water;

upstream raw materials:

haloperidol

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)-4-oxobutan-1-one

4-(4-chlorophenyl)-4-hydroxypiperidine

(+/-)-4-chloro-1-(4-fluorophenyl)butan-1-ol

Downstream raw materials:

haloperidol

RHPP+

Refernces

• 1、 Fyfe, Tim J.,Kellam, Barrie,Sykes, David A.,Capuano, Ben,Scammells, Peter J.,Lane, J. Robert,Charlton, Steven J.,Mistry, Shailesh N.. "Structure-Kinetic Profiling of Haloperidol Analogues at the Human Dopamine D2 Receptor". supporting information. p. 9488 - 9520. Retrieved 2019/11/11.
• 2、 Lehr, Matthias,Fabian, J?rg,Hanekamp, Walburga. "Involvement of microsomal NADPH-cytochrome P450 reductase in metabolic reduction of drug ketones". . p. 398 - 404. Retrieved 2015/09/15.