4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine

Base Information

• Chemical Name: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine
• CAS No.: 945976-76-1
• Molecular Formula: C28H25F3N4O4
• Molecular Weight: 538.526
• Mol file: 945976-76-1.mol

Synonyms:LX-1031;LX-1031||LX 1031;CS-0452;UNII-J08E1J78GK;

Chemical Property of 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine

Chemical Property:

• Boiling Point: 715.6±70.0 °C(Predicted)
• PKA: 2.04±0.10(Predicted)
• PSA: 134.31000
• Density: 1.349
• LogP: 5.66860
• Solubility.: ≥26.93 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O

Purity/Quality:

99%, ^*data from raw suppliers

LX-1031 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine

There total 3 articles about 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine 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: 96.0%

(S)-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-2-((tertbutoxycarbonyl)amino)propanoic acid (1116459-96-1) → (S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-propanoic acid (945976-76-1)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 20 ℃; for 14h; Product distribution / selectivity;

Reference yield: 87.0%

(S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-propanoic acid dichloride → (S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-propanoic acid (945976-76-1)

Guidance literature:

With sodium hydroxide; In water; at 40 ℃; for 2h; Purification / work up;

Reference yield: 66.0%

(S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid (1033804-86-2) + (R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)-ethan-1-ol (1116459-85-8) → (S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-propanoic acid (945976-76-1)

Guidance literature:

(S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid; (R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)-ethan-1-ol; With sodium hydroxide; phosphoric acid; tetra(n-butyl)ammonium hydrogensulfate; caesium carbonate; In 1,4-dioxane; at 70 - 98 ℃;

With hydrogenchloride; water; In tetrahydrofuran; at 40 - 78 ℃; for 2h;

With sodium hydroxide; phosphoric acid; water; at 55 - 65 ℃; for 3.5h; pH=6 - 7; Product distribution / selectivity;

upstream raw materials:

(S)-3-[4-(2-amino-6-chloropyrimidin-4-yl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

(R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)-ethan-1-ol

(S)-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-2-((tertbutoxycarbonyl)amino)propanoic acid

Downstream raw materials:

(S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyrimidin-4-yl)phenyl)-propanoic acid toluenesulfonate

(S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoate tosylate monohydrate

(S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoate maleate

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