3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid

Base Information

• Chemical Name: 3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid
• CAS No.: 194229-21-5
• Molecular Formula: C₉H₇BrF₃NO₃S
• Molecular Weight: 346.125
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10381377
• Mol file: 194229-21-5.mol

Synonyms:194229-21-5;3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid;3-(5-Bromothiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid;3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid;3-(5-bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid;DTXSID10381377;3-(5-bromothiophen-2-yl)-3-(trifluoroacetamido)propanoic acid;MFCD03425822;AKOS005071220;CS-0336633;9R-0612;J-510755;3-(5-bromothien-2-yl)-3-[(trifluoroacetyl)amino]Propanoic acid;3-(5-Bromothiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoicacid

Chemical Property of 3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid

Chemical Property:

• Melting Point: 168-170°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 344.92821
• Heavy Atom Count: 18
• Complexity: 340

Purity/Quality:

98%min ^*data from raw suppliers

3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid >95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C1=C(SC(=C1)Br)C(CC(=O)O)NC(=O)C(F)(F)F

Technology Process of 3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid

There total 4 articles about 3-(5-Bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid 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: 100.0%

3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (115957-22-7) → 3-(5-bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (194229-21-5)

Guidance literature:

With bromine; In diethyl ether; at 0 - 20 ℃; for 17h;

DOI:10.1055/a-1523-1409

Reference yield: 97.0%

trifluoroacetic anhydride (407-25-0) + 3-Amino-3-(5-bromo-thiophen-2-yl)-propionic acid (204135-66-0) → 3-(5-bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (194229-21-5)

Guidance literature:

In diethyl ether; at 0 ℃; for 0.25h;

Reference yield:

thiophene-2-carbaldehyde (98-03-3) → 3-(5-bromo-2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (194229-21-5)

Guidance literature:

Multi-step reaction with 3 steps

1: ammonium acetate / ethanol / 7 h / 85 °C

2: diethyl ether / 1 h / 0 °C

3: bromine / diethyl ether / 17 h / 0 - 20 °C

With ammonium acetate; bromine; In diethyl ether; ethanol;

DOI:10.1055/a-1523-1409

upstream raw materials:

3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

trifluoroacetic anhydride

3-Amino-3-(5-bromo-thiophen-2-yl)-propionic acid

thiophene-2-carbaldehyde