(S)-Methyl 3-(4-hydroxy-3-nitrophenyl)-2-(2,2,2-trifluoroacetylamino)propionate

Base Information

• Chemical Name: (S)-Methyl 3-(4-hydroxy-3-nitrophenyl)-2-(2,2,2-trifluoroacetylamino)propionate
• CAS No.: 5106-00-3
• Molecular Formula: C12H11F3N2O6
• Molecular Weight: 336.22
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50368142
• Wikidata: Q82154489
• Mol file: 5106-00-3.mol

Synonyms:5106-00-3;(S)-METHYL 3-(4-HYDROXY-3-NITROPHENYL)-2-(2,2,2-TRIFLUOROACETYLAMINO)PROPIONATE;DTXSID50368142;MFCD09878838;Methyl 3-nitro-N-(trifluoroacetyl)-L-tyrosinate

Chemical Property of (S)-Methyl 3-(4-hydroxy-3-nitrophenyl)-2-(2,2,2-trifluoroacetylamino)propionate

Chemical Property:

• Vapor Pressure: 1.07E-08mmHg at 25°C
• Refractive Index: 1.522
• Boiling Point: 449.5°Cat760mmHg
• Flash Point: 225.7°C
• PSA: 121.45000
• Density: 1.496g/cm³
• LogP: 1.97710
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 336.05692056
• Heavy Atom Count: 23
• Complexity: 465

Purity/Quality:

99%+ ^*data from raw suppliers

(S)-3-(4-HYDROXY-3-NITRO-PHENYL)-2-(2,2,2-TRIFLUORO-ACETYLAMINO)-PROPIONIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC(=C(C=C1)O)[N+](=O)[O-])NC(=O)C(F)(F)F
• Isomeric SMILES: COC(=O)[C@H](CC1=CC(=C(C=C1)O)[N+](=O)[O-])NC(=O)C(F)(F)F

Technology Process of (S)-Methyl 3-(4-hydroxy-3-nitrophenyl)-2-(2,2,2-trifluoroacetylamino)propionate

There total 2 articles about (S)-Methyl 3-(4-hydroxy-3-nitrophenyl)-2-(2,2,2-trifluoroacetylamino)propionate 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:

N-(trifluoroacetyl)-L-tyrosine methyl ester (1604-54-2) → N-(trifluoroacetyl)-3-nitro-L-tyrosine methyl ester (5106-00-3)

Guidance literature:

With nitric acid; In acetic acid; Yield given; 1) 10 deg C, 1 h, 2) r.t., 1 h;

DOI:10.1021/jo01298a058

Reference yield:

L-tyrosine methyl ester HCl (3417-91-2) → N-(trifluoroacetyl)-3-nitro-L-tyrosine methyl ester (5106-00-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 2 h / Ambient temperature

2: fuming nitric acid / acetic acid / 1) 10 deg C, 1 h, 2) r.t., 1 h

With nitric acid; In acetic acid;

DOI:10.1021/jo01298a058

Reference yield:

N-(trifluoroacetyl)-3-nitro-L-tyrosine methyl ester (5106-00-3) → 3-(3-Amino-4-hydroxy-phenyl)-2-(2,2,2-trifluoro-acetylamino)-propionic acid methyl ester (73210-50-1)

Guidance literature:

With hydrogen; platinum(IV) oxide; In ethanol; for 2h;

DOI:10.1021/jo01298a058

upstream raw materials:

N-(trifluoroacetyl)-L-tyrosine methyl ester

L-tyrosine methyl ester HCl

Downstream raw materials:

3-(3-Amino-4-hydroxy-phenyl)-2-(2,2,2-trifluoro-acetylamino)-propionic acid methyl ester

3-fluoro-L-tyrosine

3,5-difluoro-L-tyrosine

N-(trifluoroacetyl)-3-fluoro-L-tyrosine methyl ester

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