Clomethiazole

Base Information

• Chemical Name: Clomethiazole
• CAS No.: 533-45-9
• Molecular Formula: C6H8ClNS
• Molecular Weight: 161.655
• Hs Code.: 2934100090
• European Community (EC) Number: 208-565-7
• UNII: 0C5DBZ19HV
• DSSTox Substance ID: DTXSID6022842
• Nikkaji Number: J6.328B
• Wikipedia: Clomethiazole
• Wikidata: Q417178
• NCI Thesaurus Code: C80664
• Metabolomics Workbench ID: 149796
• ChEMBL ID: CHEMBL315795
• Mol file: 533-45-9.mol

Synonyms:Chlormethiazole;Clomethiazole;Distraneurin

Chemical Property of Clomethiazole

Chemical Property:

• Vapor Pressure: 0.00266mmHg at 25°C
• Melting Point: 127-128 °C
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 245.774 °C at 760 mmHg
• PKA: pKa 3.2 (Uncertain)
• Flash Point: 102.441 °C
• PSA: 41.13000
• Density: 1.219 g/cm³
• LogP: 3.03480
• Storage Temp.: Desiccate at RT
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 161.0065981
• Heavy Atom Count: 9
• Complexity: 89.1

Purity/Quality:

99%, ^*data from raw suppliers

Clomethiazolum ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(SC=N1)CCCl
• Recent ClinicalTrials: Pharmacovigilance in Gerontopsychiatric Patients
• Uses: Hypnotic. Clomethiazolum is a drug which is structurally related to thiamine (vitamin B1) but acts like a sedative, hypnotic, muscle relaxant and anticonvulsant.

Technology Process of Clomethiazole

There total 8 articles about Clomethiazole 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: 98.0%

5-hydroxyethyl-4-methylthiazole (137-00-8,8042-97-5) → chlormethiazole (533-45-9)

Guidance literature:

With thionyl chloride; for 3h; Reflux;

Reference yield:

5-(2-ethoxyethyl)-4-methylthiazole (853261-35-5) → chlormethiazole (533-45-9)

Guidance literature:

With hydrogenchloride;

Reference yield:

5-ethoxy-3-chloro-pentan-2-one (663179-27-9) → chlormethiazole (533-45-9)

Guidance literature:

Multi-step reaction with 2 steps

2: concentrated aqueous HCl

With hydrogenchloride;

upstream raw materials:

5-hydroxyethyl-4-methylthiazole

5-(2-ethoxyethyl)-4-methylthiazole

5-ethoxy-3-chloro-pentan-2-one

2-(2-ethoxy-ethyl)-2-chloro-acetoacetic acid ethyl ester

Downstream raw materials:

4-methyl-5-vinylthiazole

VUF 8952

N-(3-Chlorobenzyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2H-indazole-6-carboxamide

3-(4-methyl-thiazol-5-yl)-propan-1-ol