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CAS No.: | 936630-57-8 |
---|---|
Name: | (R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C10H10F3NO2 |
Molecular Weight: | 233.19 |
Synonyms: | I01-7533 |
EINECS: | 1308068-626-2 |
Density: | 1.399 g/cm3 |
Melting Point: | 217-219 °C(Solv: water (7732-18-5); acetone (67-64-1)) |
Boiling Point: | 326.6 °C at 760 mmHg |
Flash Point: | 151.3 °C |
PSA: | 63.32000 |
LogP: | 2.14870 |
A
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
B
(R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-pyrrolidinecarboxamide
Conditions | Yield |
---|---|
With hydrogenchloride In ethanol at 50℃; | A 85% B 96% |
(R)-3-benzoylamino-4-(2,4,5-trifluorophenyl)butanoic acid methyl ester
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water Reflux; | 95% |
(S)-methyl 3-(dibenzylamino)-4-oxo-4-(2,4,5-trifluorophenyl)butanoate
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
Stage #1: (S)-methyl 3-(dibenzylamino)-4-oxo-4-(2,4,5-trifluorophenyl)butanoate With palladium 10% on activated carbon; hydrogen In ethanol at 25℃; for 5h; Stage #2: With hydrogenchloride; water pH=5 - 6; | 93.2% |
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With hydrogenchloride In water at 27℃; for 6h; Reflux; | 92% |
With lithium hydroxide pH=> 10; |
(R)-3-((benzyloxy)amino)-4-(2,4,5-trifluorophenyl)butanoic acid
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 2068.65 Torr; for 12h; | 91% |
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With hydrogenchloride In methanol at 20℃; pH=1; | 91% |
methyl (R)-3-(benzyloxyamino)-4-(2,4,5-trifluorophenyl)butanoate
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
Stage #1: methyl N-benzyloxy-4-(2,4,5-trifluorophenyl)-3(R)-aminobutanoate With palladium on activated charcoal In chloroform for 6h; Autoclave; Stage #2: With hydrogenchloride In water for 6h; pH=4; Reflux; | 77% |
ethyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
A
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
B
(S)-ethyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
Conditions | Yield |
---|---|
With Burkholderia cepacia lipase; water In di-isopropyl ether at 45℃; for 120h; Resolution of racemate; Enzymatic reaction; optical yield given as %ee; enantioselective reaction; | A 43% B n/a |
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With lithium hydroxide In tetrahydrofuran; water for 24h; |
(S)-1-(2,4,5-trifluorophenyl)pent-4-en-2-amine
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid
Conditions | Yield |
---|---|
With sodium periodate; rhodium(III) chloride hydrate In acetonitrile at 12 - 20℃; for 2h; |
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The cas register number of (R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid is 936630-57-8. It also can be called as benzenebutanoic acid, beta-amino-2,4,5-trifluoro-, (betaR)- and the Systematic name about this chemical is (3R)-3-ammonio-4-(2,4,5-trifluorophenyl)butanoate.
Physical properties about (R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid are: (1)ACD/LogP: 1.50 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): -0.99 ; (4)ACD/LogD (pH 7.4): -1 ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 50.1 cm3; (15)Molar Volume: 166.5 cm3; (16)Surface Tension: 45.6 dyne/cm; (17)Density: 1.399 g/cm3; (18)Flash Point: 151.3 °C; (19)Enthalpy of Vaporization: 60.05 kJ/mol; (20)Boiling Point: 326.6 °C at 760 mmHg; (21)Vapour Pressure: 8.67E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: Fc1cc(c(F)cc1F)C[C@@H]([NH3+])CC([O-])=O
2.InChI: InChI=1/C10H10F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6H,1,3,14H2,(H,15,16)/t6-/m1/s1
3.InChIKey: KEFQQJVYCWLKPL-ZCFIWIBFBG
4.Std. InChI: InChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16/h2,4,6H,1,3,14H2,(H,15,16)/t6-/m1/s1