Clothiapine

Base Information

• Chemical Name: Clothiapine
• CAS No.: 2058-52-8
• Molecular Formula: C18H18 Cl N3 S
• Molecular Weight: 343.88
• Hs Code.: 2934999090
• European Community (EC) Number: 218-162-8
• UNII: Z05HCY0X1T
• DSSTox Substance ID: DTXSID5022851
• Nikkaji Number: J3.697H
• Wikipedia: Clotiapine
• Wikidata: Q3661095
• NCI Thesaurus Code: C80776
• Pharos Ligand ID: 3J1B9VLN3V58
• Metabolomics Workbench ID: 154085
• ChEMBL ID: CHEMBL304902
• Mol file: 2058-52-8.mol

Synonyms:clothiapine;clotiapine;Entumine

Chemical Property of Clothiapine

Chemical Property:

• Vapor Pressure: 1.62E-09mmHg at 25°C
• Melting Point: 121-123℃
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 483.8°Cat760mmHg
• PKA: 7.22±0.42(Predicted)
• Flash Point: 246.4°C
• PSA: 44.14000
• Density: 1.33g/cm³
• LogP: 3.44170
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 343.0909965
• Heavy Atom Count: 23
• Complexity: 450

Purity/Quality:

98%Min ^*data from raw suppliers

Clothiapine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
• Recent EU Clinical Trials: Randomized multicentric open-label phase III clinical trial to evaluate the efficacy of continual treatment versus discontinuation based in the presence of prodromes in a first episode of non-affective psychosis.
• Uses: Antipsychotic.

Technology Process of Clothiapine

There total 8 articles about Clothiapine 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:

2-chlorodibenzo-1,4-thiazepin-11(10H)-one (3159-04-4) → clothiapine (2058-52-8)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃, PhNMe₂ / 5 h / Heating

2: xylene / 5 h / Heating

With N,N-dimethyl-aniline; trichlorophosphate; In xylene;

DOI:10.1002/hlca.19670500131

Reference yield:

2-(4-chlorophenoxy)aniline (2770-11-8) → clothiapine (2058-52-8)

Guidance literature:

Multi-step reaction with 3 steps

2: AlCl₃

3: benzene / 6 h / Heating

With aluminium trichloride; In benzene;

Reference yield:

1-isothiocyanato-2-(4-chloro-phenoxy)-benzene (40172-71-2) → clothiapine (2058-52-8)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃

2: benzene / 6 h / Heating

With aluminium trichloride; In benzene;

upstream raw materials:

1-methyl-piperazine

2,11-dichloro-dibenzo[b,f][1,4]thiazepine

2-chlorodibenzo-1,4-thiazepin-11(10H)-thione

4-methylpiperidin