3-Amino-3-(3-fluorophenyl)propanoic acid

Base Information

• Chemical Name: 3-Amino-3-(3-fluorophenyl)propanoic acid
• CAS No.: 117391-51-2
• Molecular Formula: C9H10FNO2
• Molecular Weight: 183.182
• Hs Code.: 2922499990
• European Community (EC) Number: 601-475-2
• DSSTox Substance ID: DTXSID90342249
• Mol file: 117391-51-2.mol

Synonyms:3-amino-3-(3-fluorophenyl)propanoic acid;117391-51-2;3-(3-Fluorophenyl)-beta-alanine;3-Amino-3-(3-fluoro-phenyl)-propionic acid;dl-3-amino-3-(3-fluoro-phenyl)-propionic acid;3-(3-fluoro-phenyl)-dl-beta-alanine;MFCD00764457;3-amino-3-(3-fluorophenyl)propionic acid;Oprea1_544637;SCHEMBL5720869;DTXSID90342249;BCP11741;3-(3-Fluorophenyl)-beta-alanine #;BBL008180;STK027169;AKOS000191776;AKOS016339859;AB07051;AB17745;AB17811;CS-W002674;Benzenepropanoic acid,b-amino-3-fluoro-;AC-23770;SY014252;3-amino-3-(3-fluorophenyl) propionic acid;3-amino-3-(3-fluorophenyl)-propionic acid;BB 0249725;FT-0630043;FT-0690404;FT-0774121;EN300-128492;Propanoic acid, 3-amino-3-(3-fluorophenyl)-;3-AMINO-3-(3-FLUOROPHENYL)PROPANOICACID;beta-(3- Fluorophenyl)-beta-aminopropionic acid;7R-0608;Benzene, 1-(2,2-dichlorocyclopropyl)-4-methyl-;Benzenepropanoic acid, b-amino-3-fluoro-, (bS)-;BENZENEPROPANOIC ACID, BETA-AMINO-3-FLUORO-;J-511566;Boc-(R)-3-Amino-3-(3-fluoro-phenyl)-propionic acid;Z56824302

Chemical Property of 3-Amino-3-(3-fluorophenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0.000353mmHg at 25°C
• Melting Point: 210-212 °C
• Refractive Index: 1.554
• Boiling Point: 305.691 °C at 760 mmHg
• PKA: 3.61±0.10(Predicted)
• Flash Point: 138.677 °C
• PSA: 63.32000
• Density: 1.29 g/cm³
• LogP: 2.00050
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: -1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.06955672
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)F)C(CC(=O)O)N
• Uses: 3-Amino-3-(3-fluorophenyl)propanoic Acid is a useful research intermediate for organic synthesis.

Technology Process of 3-Amino-3-(3-fluorophenyl)propanoic acid

There total 1 articles about 3-Amino-3-(3-fluorophenyl)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: 67.0%

malonic acid (141-82-2) + 3-Fluorobenzaldehyde (456-48-4) → (+/-)-3-amino-3-(3-fluorophenyl)propanoic acid (117391-51-2,723284-81-9)

Guidance literature:

With ammonium acetate; In ethanol; for 3h; Reflux;

DOI:10.1021/jo901833y

Reference yield: 91.5%

propan-1-ol (71-23-8) + (+/-)-3-amino-3-(3-fluorophenyl)propanoic acid (117391-51-2,723284-81-9) → n-propyl 3-amino-3-(3-fluorophenyl)propionate

Guidance literature:

propan-1-ol; (+/-)-3-amino-3-(3-fluorophenyl)propanoic acid; sulfuric acid; at 55 ℃; for 4h;

With sodium hydroxide; In propan-1-ol; water; pH=7;

Reference yield: 90.0%

(+/-)-3-amino-3-(3-fluorophenyl)propanoic acid (117391-51-2,723284-81-9) + butan-1-ol (71-36-3) → n-butyl 3-amino-3-(3-fluorophenyl)propionate

Guidance literature:

(+/-)-3-amino-3-(3-fluorophenyl)propanoic acid; butan-1-ol; sulfuric acid; at 55 - 60 ℃; for 3h;

With sodium hydroxide; In water; butan-1-ol; pH=7;

upstream raw materials:

malonic acid

3-Fluorobenzaldehyde

Downstream raw materials:

3-(3-Fluoro-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionic acid

[1-(3-fluoro-phenyl)-3-hydroxy-propyl]-carbamic acid tert-butyl ester

3-(3-Fluoro-phenyl)-3-(2,2,2-trifluoro-acetylamino)-propionyl chloride

isopropyl 3-amino-3-(3-fluorophenyl)propionate

Refernces

• 1、 Weise, Nicholas J.,Ahmed, Syed T.,Parmeggiani, Fabio,Turner, Nicholas J.. "Kinetic Resolution of Aromatic β-Amino Acids Using a Combination of Phenylalanine Ammonia Lyase and Aminomutase Biocatalysts". supporting information. p. 1570 - 1576. Retrieved 2017/05/05.
• 2、 Adams, James,Anderson, Edward C.,Blackham, Emma E.,Chiu, Yin Wa Ryan,Clarke, Thomas,Eccles, Natasha,Gill, Luke A.,Haye, Joshua J.,Haywood, Harvey T.,Hoenig, Christian R.,Kausas, Marius,Le, Joelle,Russell, Hannah L.,Smedley, Christopher,Tipping, William J.,Tongue, Tom,Wood, Charlotte C.,Yeung, Jason,Rowedder, James E.,Fray, M. Jonathan,McInally, Thomas,Macdonald, Simon J. F.. "Structure activity relationships of αv integrin antagonists for pulmonary fibrosis by variation in aryl substituents". supporting information. p. 1207 - 1212. Retrieved 2015/04/27.