Cetiedil

Base Information

• Chemical Name: Cetiedil
• CAS No.: 14176-10-4
• Molecular Formula: C20H31 N O2 S
• Molecular Weight: 349.538
• Hs Code.: 2934999090
• European Community (EC) Number: 238-028-2
• UNII: 621RT200TO
• DSSTox Substance ID: DTXSID70864474
• Nikkaji Number: J8.485I
• Wikipedia: Cetiedil
• Wikidata: Q5065661
• NCI Thesaurus Code: C79584
• Metabolomics Workbench ID: 67817
• ChEMBL ID: CHEMBL419380
• Mol file: 14176-10-4.mol

Synonyms:2-(hexahydro-1H-azepin-1-yl)ethyl alpha-cyclohexyl-3-thiopheneacetate citrate (1:1);3-thiopheneacetic acid, alpha-cyclohexyl-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester, hydrochloride (1:1);cetiedil;cetiedil citrate;cetiedil citrate (1:1);cetiedil hydrochloride;cetiedil oxalate;Stratene

Chemical Property of Cetiedil

Chemical Property:

• Vapor Pressure: 6.79E-09mmHg at 25°C
• Boiling Point: 466.9°Cat760mmHg
• Flash Point: 236.2°C
• PSA: 57.78000
• Density: 1.094g/cm³
• LogP: 4.76910
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 349.20755041
• Heavy Atom Count: 24
• Complexity: 376

Purity/Quality:

98%Min ^*data from raw suppliers

CETIEDIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)CCOC(=O)C(C2CCCCC2)C3=CSC=C3
• Uses: Vasodilator (peripheral). Cetiedil is an antisickling agent which could be due to an effect on erythrocyte membranes.
• Therapeutic Function: Vasodilator

Technology Process of Cetiedil

There total 6 articles about Cetiedil 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: 77.0%

2-(hexamethyleneimino)ethanol (20603-00-3) + 2-(cyclohexyl(thiophen-3-yl)methyl)malononitrile → cetiedil (14176-10-4)

Guidance literature:

With oxygen; caesium carbonate; In acetonitrile; at 50 ℃; for 24h; Schlenk technique;

DOI:10.1002/anie.201804844

Reference yield:

thiophen-3-yl-acetic acid (6964-21-2) → cetiedil (14176-10-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 98 percent / HCl / 0.17 h

2.1: LDA / dimethylformamide / 0.25 h

2.2: 76 percent / dimethylformamide / 1.5 h / 80 °C

3.1: PTSA / toluene / 32 h

With hydrogenchloride; toluene-4-sulfonic acid; lithium diisopropyl amide; In N,N-dimethyl-formamide; toluene;

DOI:10.1055/s-2007-977414

Reference yield:

ethyl-3 thiophene acetate (37784-63-7) → cetiedil (14176-10-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: LDA / dimethylformamide / 0.25 h

1.2: 76 percent / dimethylformamide / 1.5 h / 80 °C

2.1: PTSA / toluene / 32 h

With toluene-4-sulfonic acid; lithium diisopropyl amide; In N,N-dimethyl-formamide; toluene;

DOI:10.1055/s-2007-977414

upstream raw materials:

2-(hexamethyleneimino)ethanol

ethyl 2-cyclohexyl-2-(3-thienyl)ethanoate

thiophen-3-yl-acetic acid

ethyl-3 thiophene acetate