Trombodipine

Base Information

• Chemical Name: Trombodipine
• CAS No.: 113658-85-8
• Molecular Formula: C₂₁H₂₄N₂O₇S
• Molecular Weight: 448.497
• DSSTox Substance ID: DTXSID40921144
• Nikkaji Number: J627.483H
• ChEMBL ID: CHEMBL57193
• Mol file: 113658-85-8.mol

Synonyms:2-(1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl-2,6-dimethyl-5-(ethoxycarbonyl)-4-methyl-1,4-dihydropyridine carboxylate;PCA 4230;PCA-4230

Chemical Property of Trombodipine

Chemical Property:

• Vapor Pressure: 1.88E-15mmHg at 25°C
• Boiling Point: 623.2°Cat760mmHg
• Flash Point: 330.7°C
• Density: 1.327g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 448.13042228
• Heavy Atom Count: 31
• Complexity: 945

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C)C

Technology Process of Trombodipine

There total 2 articles about Trombodipine 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: 81.0%

ethyl aminocrotonate (626-34-6,7318-00-5,41867-20-3) + acetaldehyde (75-07-0,9002-91-9) + 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl acetylacetate (113658-92-7) → 2(1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl 2,6-dimethyl-5-(ethoxycarbonyl)-4-methyl-1,4-dihydropyridincarboxylate (113658-85-8)

Guidance literature:

In ethanol; for 10h; Heating;

DOI:10.1021/jm00118a004

Reference yield:

2-(2-hydroxyethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (6343-81-3) → 2(1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl 2,6-dimethyl-5-(ethoxycarbonyl)-4-methyl-1,4-dihydropyridincarboxylate (113658-85-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / Et₃N / 3 h / 90 °C

2: 81 percent / ethanol / 10 h / Heating

With triethylamine; In ethanol;

DOI:10.1021/jm00118a004

upstream raw materials:

ethyl aminocrotonate

acetaldehyde

2-(1,1,3-trioxo-2,3-dihydro-1,2-benzisothiazol-2-yl)ethyl acetylacetate

2-(2-hydroxyethyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide