2-(4-Amino-2,6-difluorophenyl)propanoic acid

Base Information

• Chemical Name: 2-(4-Amino-2,6-difluorophenyl)propanoic acid
• CAS No.: 1226776-88-0
• Molecular Formula: C9H9F2NO2
• Molecular Weight: 201.173
• Hs Code.: 2922498590
• DSSTox Substance ID: DTXSID00700179
• Mol file: 1226776-88-0.mol

Synonyms:2-(4-AMINO-2,6-DIFLUOROPHENYL)PROPANOIC ACID;1226776-88-0;Benzeneacetic acid, 4-amino-2,6-difluoro-alpha-methyl-;SCHEMBL1785180;DTXSID00700179;XYFLWKUWRHZDGD-UHFFFAOYSA-N;BZB77688;AC3268;MFCD16495906;AKOS022172806;SB78255;SY008398;CS-0456323;FT-0705629;A891076

Chemical Property of 2-(4-Amino-2,6-difluorophenyl)propanoic acid

Chemical Property:

• PSA: 63.32000
• LogP: 2.31630
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 201.06013485
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

98%min ^*data from raw suppliers

2-(4-Amino-2,6-difluorophenyl)propanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=C(C=C(C=C1F)N)F)C(=O)O

Technology Process of 2-(4-Amino-2,6-difluorophenyl)propanoic acid

There total 3 articles about 2-(4-Amino-2,6-difluorophenyl)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: 84.0%

diethyl 2-(4-amino-2,6-difluorophenyl)-2-methylmalonate (1256455-24-9) → 2-(4-amino-2,6-difluorophenyl)propanoic acid (1226776-88-0)

Guidance literature:

diethyl 2-(4-amino-2,6-difluorophenyl)-2-methylmalonate; With sodium hydroxide; In methanol; water; at 100 ℃; for 4h;

With hydrogenchloride; In methanol; water; at 0 - 20 ℃; pH=3;

Reference yield:

3,4,5-trifluoronitrobenzene (66684-58-0) → 2-(4-amino-2,6-difluorophenyl)propanoic acid (1226776-88-0)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium hydride / dimethyl sulfoxide; mineral oil / 2 h / 0 °C

1.2: 12 h / 0 - 20 °C

2.1: hydrogen / palladium 10% on activated carbon / methanol / 72 h / 2585.81 Torr

3.1: water; sodium hydroxide / methanol / 4 h / 100 °C

3.2: 3 h / 0 - 20 °C / pH 3

With water; hydrogen; sodium hydride; sodium hydroxide; palladium 10% on activated carbon; In methanol; dimethyl sulfoxide; mineral oil;

Reference yield:

diethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylmalonoate (1256455-23-8) → 2-(4-amino-2,6-difluorophenyl)propanoic acid (1226776-88-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogen / palladium 10% on activated carbon / methanol / 72 h / 2585.81 Torr

2.1: water; sodium hydroxide / methanol / 4 h / 100 °C

2.2: 3 h / 0 - 20 °C / pH 3

With water; hydrogen; sodium hydroxide; palladium 10% on activated carbon; In methanol;

upstream raw materials:

diethyl 2-(4-amino-2,6-difluorophenyl)-2-methylmalonate

diethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylmalonoate

3,4,5-trifluoronitrobenzene

Refernces

• 1、 -. "AMINOPYRAZOLE TRIAZOLOTHIADIAZOLE INHIBITORS OF C-MET PROTEIN KINASE". Page/Page column 22. . Retrieved 2010/12/26.