3-Amino-3-(3,4-difluorophenyl)propanoic acid

Base Information

• Chemical Name: 3-Amino-3-(3,4-difluorophenyl)propanoic acid
• CAS No.: 682804-05-3
• Molecular Formula: C₉H₉F₂NO₂
• Molecular Weight: 201.173
• DSSTox Substance ID: DTXSID40592979
• Mol file: 682804-05-3.mol

Synonyms:682804-05-3;3-AMINO-3-(3,4-DIFLUOROPHENYL)PROPANOIC ACID;3-AMINO-3-(3,4-DIFLUORO-PHENYL)-PROPANOIC ACID;3-AMINO-3-(3,4-DIFLUORO-PHENYL)-PROPIONIC ACID;SCHEMBL7951522;DTXSID40592979;BBQXXTOCYJPXDI-UHFFFAOYSA-N;MFCD03002489;AKOS000191725;AB12937;AB35908;AB35910;3-Amino-3-(3,4-difluorophenyl)propionic Acid;rac-3-amino-3-(3,4-difluorophenyl)propanoic acid;A1-41297;(betaR)-beta-Amino-3,4-difluorobenzenepropanoic acid;(betaS)-beta-Amino-3,4-difluorobenzenepropanoic acid;6-Chloro-2-(pyridin-3-yl)-3,4-dihydronaphthalen-1(2H)-one

Chemical Property of 3-Amino-3-(3,4-difluorophenyl)propanoic acid

Chemical Property:

• PSA: 63.32000
• LogP: 2.13960
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 201.06013485
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

98%min ^*data from raw suppliers

3-Amino-3-(3,4-difluorophenyl)-propionicacid 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(CC(=O)O)N)F)F

Technology Process of 3-Amino-3-(3,4-difluorophenyl)propanoic acid

There total 7 articles about 3-Amino-3-(3,4-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: 90.0%

tert-butyl (S)-3-amino-3-(3',4'-difluorophenyl)propanoate (181517-91-9) → (S)-3-amino-3-(3',4'-difluorophenyl)propanoic acid (682804-05-3)

Guidance literature:

tert-butyl (S)-3-amino-3-(3',4'-difluorophenyl)propanoate; With hydrogenchloride; water; for 6h; Reflux;

With ammonium hydroxide; In water;

DOI:10.1016/j.tetasy.2012.07.001

Reference yield: 62.0%

malonic acid (141-82-2) + 3,4 difluorobenzaldehyde (34036-07-2) → rac-3-amino-3-(3,4-difluorophenyl)propanoic acid (682804-05-3)

Guidance literature:

With ammonium acetate; In ethanol; for 20h; Inert atmosphere; Reflux;

Reference yield:

3,4 difluorobenzaldehyde (34036-07-2) → rac-3-amino-3-(3,4-difluorophenyl)propanoic acid (682804-05-3)

Guidance literature:

With ammonium acetate; malonic acid; In ethanol;

upstream raw materials:

tert-butyl (S)-3-amino-3-(3',4'-difluorophenyl)propanoate

3,4 difluorobenzaldehyde

tert-butyl (E)-3-(3',4'-difluorophenyl)prop-2-enoate

tert-butyl (3S,αR)-3-(3,4-difluorophenyl)-3-(N-benzyl-N-α-methyl-4-methoxybenzylamino)propanoate