3-Amino-3-(4-fluorophenyl)propanoicacid
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3-Amino-3-(4-fluorophenyl)propanoicacid
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CAS No:
325-89-3
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Formula:
C9H10FNO2
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Chemical Name:
3-Amino-3-(4-fluorophenyl)propanoicacid
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Synonyms:
TIMTEC-BBSBB003727;RARECHEMAKHCT330;3-AMINO-(4-FLUOROPHENYL;DL-BETA-(P-FLUOROPHENYL)ALANINE;3-(4-FLUOROPHENYL)-BETA-ALANINE;3-(p-fluorophenyl)-DL-beta-alanine;3-AMINO-(4-FLUOROPHENYL)PROPIONICACID,&;3-AMINO-3-(4-FLUOROPHENYL)PROPIONICACID;3-AMINO-3-(4-FLUOROPHENYL)PROPANOICACID;Benzenepropanoicacid,.beta.-amino-4-fluoro-
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CAS No:
Safety Information
IRRITANT
NONH for all modes of transport
3
22-24/25
Xi
Irritant
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
3-Amino-3-(4-fluorophenyl)propanoicacid Use and Manufacturing
General procedure: A mixture of appropriate aldehyde 2.40 g (1-15), 2.44 g ofmalonic acid and 3.54 g of ammonium acetate (1:1.1:2.3), in 200mLof the 1-butanol was refluxed for 1.5-2 h until the evolution of CO2ceased. The precipitate formed was filtered and washed withboiling 1-butanol (2 x 50 mL), boiling ethanol (2 x 50 mL) and100mL of water. Precipitates were dried at 80-100 °C for 8-10 h.Purity of product was checked by TLC, and yield obtained about65-80percent in each reaction.To 150 mL of ethanol were added 30.5 g (0.25 mol) of 4-fluorobenzaldehyde, 25.6 g (0.25 mol) of malonic acid and 28.4 g (0.37 mol) of ammonium acetate, and the mixture was reacted while stirring under reflux (75 to 80°C) for 8 hours. After completion of the reaction, the obtained reaction mixture was stirred at room temperature for 1 hour, filtered and dried under reduced pressure at 45°C to give 28.3 g of 3-amino-3-(4-fluorophenyl)propionic acid (racemic mixtures) (isolation yield based on 4-fluorobenzaldehyde: 62.8percent) as white powder. Incidentally, physical properties of the 3-amino-3-(4-fluorophenyl)propionic acid (racemic mixtures) were as follows.
Computed Properties
Molecular Weight:183.18
XLogP3:-1.3
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:183.06955672
Monoisotopic Mass:183.06955672
Topological Polar Surface Area:63.3
Heavy Atom Count:13
Complexity:179
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-Amino-3-(4-fluorophenyl)propanoicacid
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