(R)-3-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid

Base Information

• Chemical Name: (R)-3-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid
• CAS No.: 793663-51-1
• Molecular Formula: C₁₀H₁₀F₃NO₂
• Molecular Weight: 233.19
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID30375874
• Mol file: 793663-51-1.mol

Synonyms:793663-51-1;(R)-3-AMINO-3-(3-(TRIFLUOROMETHYL)PHENYL)PROPANOIC ACID;(3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;(R)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionic acid;(R)-3-Amino-3-(3-trifluoromethylphenyl)propanoic acid;(3R)-3-azaniumyl-3-[3-(trifluoromethyl)phenyl]propanoate;(R)-3-Amino-3-(3-trifluoromethylphenyl)propionic acid;DTXSID30375874;MFCD04113664;AKOS010393871;AC-25360;AS-69837;CS-0138033;(R)-3-Amino-3-(3-bromophenyl)-propionic acid;A839663;(R)-3-Amino-3-93-trifluoromethyl-phenyl)-propanoic acid;(R)-3-AMINO-3-(3-(TRIFLUOROMETHYL)PHENYL)PROPANOICACID;(R)-3-amino-3-(3-trifluoromethyl-phenyl)-propionic acid, AldrichCPR

Chemical Property of (R)-3-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0.0007mmHg at 25°C
• Refractive Index: 1.501
• Boiling Point: 295.2 °C at 760 mmHg
• PKA: 3.58±0.10(Predicted)
• Flash Point: 132.3 °C
• PSA: 63.32000
• Density: 1.361g/cm³
• LogP: 2.88020
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 233.06636305
• Heavy Atom Count: 16
• Complexity: 255

Purity/Quality:

98%,99%, ^*data from raw suppliers

(R)-3-Amino-3-(3-trifluoromethylphenyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(CC(=O)O)N
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)[C@@H](CC(=O)O)N
• Uses: (R)-3-Amino-3-(3-trifluoromethylphenyl)propanoic Acid was used as an analyte for enantioseparation of 3-substituted-(R,S)--β-alanine derivatives by reversed-phase HPLC.

Technology Process of (R)-3-Amino-3-(3-(trifluoromethyl)phenyl)propanoic acid

There total 5 articles about (R)-3-Amino-3-(3-(trifluoromethyl)phenyl)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:

malonic acid (141-82-2) + 3-Trifluoromethylbenzaldehyde (454-89-7) → 3-amino-3-(3-(trifluoromethyl)phenyl)propanoic acid (143438-91-9,793663-51-1)

Guidance literature:

With ammonium formate; In ethanol; for 16h; Reflux;

DOI:10.1002/jhet.2841

Reference yield:

C14H18F3NO3S → C10H10F3NO2 (793663-51-1)

Guidance literature:

With hydrogenchloride; In ethyl acetate; at 5 - 20 ℃; for 2h;

Reference yield:

3-Trifluoromethylbenzaldehyde (454-89-7) → C10H10F3NO2 (793663-51-1)

Guidance literature:

Multi-step reaction with 4 steps

1.1: titanium(IV) tetraethanolate / tetrahydrofuran / 70 °C / Large scale

2.1: zinc / tetrahydrofuran / 1 h / 40 - 50 °C

2.2: 20 °C

3.1: lithium hydroxide; water / tetrahydrofuran / 1 h / 5 - 20 °C

4.1: hydrogenchloride / ethyl acetate / 2 h / 5 - 20 °C

With hydrogenchloride; titanium(IV) tetraethanolate; water; lithium hydroxide; zinc; In tetrahydrofuran; ethyl acetate;

upstream raw materials:

malonic acid

3-Trifluoromethylbenzaldehyde

Refernces

• 1、 -. "SUBSTITUTED BENZIMIDAZOLES AS POTASSIUM CHANNEL INHIBITORS". Page/Page column 65; 66. . Retrieved 2019/03/05.
• 2、 -. "Novel efficient method for synthesizing chiral beta-amino acid". . . Retrieved 2019/01/08.