Tiazesim

Base Information

• Chemical Name: Tiazesim
• CAS No.: 5845-26-1
• Molecular Formula: C19H23ClN2OS
• Molecular Weight: 326.462
• UNII: 44G76ZB85O
• DSSTox Substance ID: DTXSID30863620
• Nikkaji Number: J8.295C
• Wikipedia: Tiazesim
• Wikidata: Q7800304
• NCI Thesaurus Code: C152585
• ChEMBL ID: CHEMBL2111123
• Mol file: 5845-26-1.mol

Synonyms:SQ 10,496;thiazesim;thiazesim monohydrochloride;thiazesim monohydrochloride, (+)-isomer;thiazesim monohydrochloride, (+-)-isomer;thiazesim monohydrochloride, (-)-isomer

Chemical Property of Tiazesim

Chemical Property:

• Vapor Pressure: 4.07E-11mmHg at 25°C
• Melting Point: 222-224 °C
• Boiling Point: 525°C at 760 mmHg
• PKA: 8.94±0.28(Predicted)
• Flash Point: 271.3°C
• PSA: 48.85000
• Density: 1.153g/cm³
• LogP: 3.88330
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 326.14528450
• Heavy Atom Count: 23
• Complexity: 395

Purity/Quality:

99% ^*data from raw suppliers

THIAZESIM 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCN1C(=O)CC(SC2=CC=CC=C21)C3=CC=CC=C3

Technology Process of Tiazesim

There total 8 articles about Tiazesim 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: 94.0%

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one (29476-22-0) + (2-chloroethyl)dimethylamine hydrochloride (4584-46-7) → 5-(2-(dimethylamino)ethyl)-2-phenyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one (5845-26-1)

Guidance literature:

With water; potassium carbonate; In ethyl acetate; for 16h; Reflux;

DOI:10.1016/j.tetlet.2011.01.098

Reference yield:

Cinnamic acid (621-82-9) → 5-(2-(dimethylamino)ethyl)-2-phenyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one (5845-26-1)

Guidance literature:

Multi-step reaction with 2 steps

2: NaNH₂ / toluene

With sodium amide; In toluene;

DOI:10.1021/jm00341a017

Reference yield:

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one (29476-22-0) + 2-(dimethylamino)ethyl chloride (107-99-3) → 5-(2-(dimethylamino)ethyl)-2-phenyl-2,3-dihydrobenzo[b][1,4]thiazepin-4(5H)-one (5845-26-1)

Guidance literature:

With sodium amide; In toluene;

DOI:10.1021/jm00341a017

upstream raw materials:

2,3-dihydro-2-phenyl-1,5-benzothiazepin-4(5H)-one

2-(dimethylamino)ethyl chloride

Cinnamic acid

iodobenzene

Refernces

• 1、 Phippen, Christopher B.W.,McErlean, Christopher S.P.. "A 1,5-benzothiazepine synthesis". . p. 1490 - 1492. Retrieved 2011/05/16.