4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester

Base Information

• Chemical Name: 4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester
• CAS No.: 85462-77-7
• Molecular Formula: C₁₇H₂₇NO₄S
• Molecular Weight: 341.472
• DSSTox Substance ID: DTXSID701005991
• Mol file: 85462-77-7.mol

Synonyms:BRN 6068079;4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester;85462-77-7;DTXSID701005991;ethyl 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate;LS-58271

Chemical Property of 4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester

Chemical Property:

• Vapor Pressure: 8.22E-11mmHg at 25°C
• Boiling Point: 499.9°C at 760 mmHg
• Flash Point: 256.1°C
• PSA: 96.03000
• Density: 1.168g/cm³
• LogP: 2.93220
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 341.16607952
• Heavy Atom Count: 23
• Complexity: 399

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(C2=C(S1)CCC2)OCC(CNC(C)(C)C)O

Technology Process of 4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester

There total 2 articles about 4H-Cyclopenta(b)thiophene-2-carboxylic acid, 5,6-dihydro-3-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, ethyl ester 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: 70.0%

2,3-Epoxy-1-<3-(2-ethoxycarbonyl-4H-5,6-dihydrocyclopentathienyloxy)>propane (85462-68-6) + tert-butylamine (75-64-9) → 3-(3-tert-Butylamino-2-hydroxy-propoxy)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid ethyl ester (85462-77-7)

Guidance literature:

for 192h; Ambient temperature;

DOI:10.1002/ardp.19833160612

Reference yield:

3-hydroxy-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid ethyl ester (85462-69-7) → 3-(3-tert-Butylamino-2-hydroxy-propoxy)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid ethyl ester (85462-77-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 80 percent / t-BuOK / dimethylsulfoxide / 1 h / 100 °C

2: 70 percent / 192 h / Ambient temperature

With potassium tert-butylate; In dimethyl sulfoxide;

DOI:10.1002/ardp.19833160612

upstream raw materials:

2,3-Epoxy-1-<3-(2-ethoxycarbonyl-4H-5,6-dihydrocyclopentathienyloxy)>propane

tert-butylamine

3-hydroxy-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid ethyl ester

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