3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid

Base Information

• Chemical Name: 3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid
• CAS No.: 115957-22-7
• Molecular Formula: C₉H₈F₃NO₃S
• Molecular Weight: 267.229
• Hs Code.: 2934999090
• European Community (EC) Number: 671-582-7
• DSSTox Substance ID: DTXSID20382436
• Nikkaji Number: J1.646.427I
• Mol file: 115957-22-7.mol

Synonyms:115957-22-7;3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid;3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid;3-thiophen-2-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic Acid;3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]-propanoic acid;3-(thien-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid;3-(thiophen-2-yl)-3-(trifluoroacetamido)propanoic acid;DTXSID20382436;LAPSEFLUNMVPQL-UHFFFAOYSA-N;MFCD03001310;AKOS005071209;FT-0642824;EN300-4275990;9R-0606;A803527;J-511003;beta-(Trifluoroacetylamino)thiophene-2-propionic acid;3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoicacid;3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoicacid

Chemical Property of 3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid

Chemical Property:

• Vapor Pressure: 1.69E-07mmHg at 25°C
• Melting Point: 154-157°C
• Boiling Point: 411.2°Cat760mmHg
• Flash Point: 202.5°C
• PSA: 94.64000
• Density: 1.493g/cm³
• LogP: 2.33330
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 267.01769878
• Heavy Atom Count: 17
• Complexity: 308

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)propanoic acid

There total 2 articles about 3-(Thiophen-2-yl)-3-(2,2,2-trifluoroacetamido)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-amino-3-(thiophen-2-yl)propanoic acid (18389-46-3,3270-89-1) + trifluoroacetic anhydride (407-25-0) → 3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (115957-22-7)

Guidance literature:

In diethyl ether; at 0 ℃; for 1h;

DOI:10.1055/a-1523-1409

Reference yield:

thiophene-2-carbaldehyde (98-03-3) → 3-(2-thienyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid (115957-22-7)

Guidance literature:

Multi-step reaction with 2 steps

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

2: diethyl ether / 1 h / 0 °C

With ammonium acetate; In diethyl ether; ethanol;

DOI:10.1055/a-1523-1409

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

upstream raw materials:

3-amino-3-(thiophen-2-yl)propanoic acid

trifluoroacetic anhydride

thiophene-2-carbaldehyde

Downstream raw materials:

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