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Cas Database

Name	(R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid	EINECS	1308068-626-2
CAS No.	936630-57-8	Density	1.399 g/cm³
PSA	63.32000	LogP	2.14870
Solubility	N/A	Melting Point	217-219 °C(Solv: water (7732-18-5); acetone (67-64-1))
Formula	C₁₀H₁₀F₃NO₂	Boiling Point	326.6 °C at 760 mmHg
Molecular Weight	233.19	Flash Point	151.3 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	I01-7533	Article Data	19

(R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid Synthetic route

: C35H27Cl3F3N3NiO3

A: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

B: 1644308-43-9
(R)-N-(2-benzoyl-4-chlorophenyl)-1-[(3,4-dichlorophenyl)methyl]-2-pyrrolidinecarboxamide

Conditions

Conditions	Yield
With hydrogenchloride In ethanol at 50℃;	A 85% B 96%

: 1402570-02-8
(R)-3-benzoylamino-4-(2,4,5-trifluorophenyl)butanoic acid methyl ester

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With hydrogenchloride In water Reflux;	95%

: 1334630-72-6
(S)-methyl 3-(dibenzylamino)-4-oxo-4-(2,4,5-trifluorophenyl)butanoate

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

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%

: 1151240-91-3
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With hydrogenchloride In water at 27℃; for 6h; Reflux;	92%
With lithium hydroxide pH=> 10;

: 767352-29-4
(R)-3-((benzyloxy)amino)-4-(2,4,5-trifluorophenyl)butanoic acid

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; under 2068.65 Torr; for 12h;	91%

: C18H22F3NO5S

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With hydrogenchloride In methanol at 20℃; pH=1;	91%

: 868125-58-0
methyl (R)-3-(benzyloxyamino)-4-(2,4,5-trifluorophenyl)butanoate

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

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%

: 1151240-92-4
ethyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

A: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

B: 1151240-90-2
(S)-ethyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate

Conditions

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

: methyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate (1S)-(+)-10-camphorsulfonic acid

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; water for 24h;

: 1253056-05-1
(S)-1-(2,4,5-trifluorophenyl)pent-4-en-2-amine

: 936630-57-8
(R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With sodium periodate; rhodium(III) chloride hydrate In acetonitrile at 12 - 20℃; for 2h;

(R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid Specification

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

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