CAS No.486460-00-8,BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	486460-00-8
Name:	BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENYL)-BUTYRIC ACID
Article Data:	61
Cas Database

Formula:	C₁₅H₁₈F₃NO₄
Molecular Weight:	333.307
Synonyms:	Benzenebutanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluoro-,(bR)-;(3R)-3-[(1,1-Dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(3R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(3R)-3-[N-(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoicacid;(R)-3-(((tert-Butoxy)carbonyl)amino)-4-(2,4,5-trifluorophenyl)butyricacid;(R)-3-[(tert-Butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid;
EINECS:	691-120-8
Density:	1.292 g/cm³
Melting Point:	136-138℃
Boiling Point:	443.1 °C at 760 mmHg
Flash Point:	221.8 °C
PSA:	75.63000
LogP:	3.40530

Synthetic route

: 881995-73-9
3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 3h;	99%
With lithium hydroxide monohydrate; water In tetrahydrofuran for 16h;	95.1%
Stage #1: 3-(R)-tert-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid methyl ester With water; lithium hydroxide In methanol at 20℃; for 24h; Stage #2: With hydrogenchloride In water; ethyl acetate	95%

: C15H16F3NO4

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With palladium on carbon; hydrogen In methanol for 24h;	99%

: 1048703-14-5
(R)-tert-butyl (4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With sodium hypochlorite; sodium chlorite; disodium hydrogenphosphate; sodium dihydrogenphosphate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In water; acetonitrile at 38℃; for 0.333333h; Solvent;	98%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide In dichloromethane at 0℃; for 2h;	90%
Stage #1: (R)-tert-butyl (4-hydroxy-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium hydrogencarbonate; sodium bromide In dichloromethane at 0℃; for 2h; Stage #2: With hydrogenchloride In dichloromethane; water pH=2 - 3;	90%
With sodium hypochlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical	90%

: 1152439-74-1
(R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With lithium hydroxide monohydrate In methanol; water at 30 - 40℃;	95%
Stage #1: (R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester With water; sodium hydroxide In methanol at 40 - 45℃; for 2h; Stage #2: In methanol; water pH=3; Acidic conditions;
Stage #1: (R)-3-tertbutoxycarbonylamino-4-(2,4,5-trifluorophenyl)butyric acid ethyl ester With sodium hydroxide In methanol; water at 40 - 45℃; for 2h; Stage #2: In methanol; water pH=3;

: 486460-25-7
[3-diazo-2-oxo-1-(2,4,5-trifluoro-benzyl)-propyl]-carbamic acid tert-butyl ester

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With silver benzoate In 1,4-dioxane; water for 1.5h; Sonication;	94%
With silver benzoate In 1,4-dioxane at 20℃; for 2h; sonication;	401 mg
With silver benzoate In 1,4-dioxane; water for 2h; Sonographic reaction;

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

: 24424-99-5
di-tert-butyl dicarbonate

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With triethylamine In 1,4-dioxane; water at 20℃;	91%
Stage #1: (R)-3-amino-4-phenyl(2,4,5-trifluorophenyl)butanoic acid With lithium hydroxide In 1,4-dioxane; water at 0 - 30℃; Stage #2: di-tert-butyl dicarbonate In 1,4-dioxane; water at 25 - 30℃;	91%
With sodium hydrogencarbonate In tetrahydrofuran; water at 20℃; for 24h;	91%

: 1276113-61-1
(R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
Stage #1: (R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate With water; potassium carbonate at 60℃; for 3h; Stage #2: With hydrogenchloride; water at 20 - 30℃; for 2h;	90%
Stage #1: (R)-cyclohexyl 3-(tert-butoxycarbonyl amino)-4-(2,4,5-trifluorophenyl)butyrate With potassium carbonate In water at 60℃; for 3h; Stage #2: With hydrogenchloride In water at 20 - 30℃; for 2h;	90%

: C16H20F3NO2

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
With potassium permanganate In acetone at 20℃; for 3h; Concentration;	89%
With ruthenium trichloride; sodium periodate In water; acetonitrile at -10℃; for 2h;	70%

: 24424-99-5
di-tert-butyl dicarbonate

: (R)-3-((R)-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)-N-phenyl butanamide

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
Stage #1: (R)-3-((R)-1-phenylethylamino)-4-(2,4,5-trifluorophenyl)-N-phenyl butanamide With 5%-palladium/activated carbon; hydrogen In methanol at 70℃; under 6000.6 Torr; Stage #2: With hydrogenchloride; water In methanol at 90℃; Stage #3: di-tert-butyl dicarbonate In tetrahydrofuran; water at 10 - 20℃; for 20h;	88%

: 24424-99-5
di-tert-butyl dicarbonate

: diethyl 2-((R)-1-((R)-1,1-dimethylethylsulfinamido)-2-(2,4,5-trifluorophenyl)ethyl)malonate

: 486460-00-8
(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic acid

Conditions

Conditions	Yield
Stage #1: diethyl 2-((R)-1-((R)-1,1-dimethylethylsulfinamido)-2-(2,4,5-trifluorophenyl)ethyl)malonate With hydrogenchloride In water for 18h; Reflux; Stage #2: di-tert-butyl dicarbonate With sodium hydroxide In water at 20℃; pH=8;	88%

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Specification

The Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid, with the CAS registry number 486460-00-8, is also known as (3R)-N-(tert-Butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid. It belongs to the product categories of Organic matters.This chemical's molecular formula is C₁₅H₁₈F₃NO₄ and molecular weight is 333.30. What's more,Its systematic name is (3R)-3-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-4-(2,4,5-trifluorophenyl)butanoic acid.

Physical properties about Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid are:(1)ACD/LogP: 2.341; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 19.59; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 75.072 cm³; (14)Molar Volume: 257.776 cm³; (15)Surface Tension: 40.6020011901855 dyne/cm; (16)Density: 1.293 g/cm³; (17)Flash Point: 221.754 °C; (18)Enthalpy of Vaporization: 73.842 kJ/mol; (19)Boiling Point: 443.058 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:Fc1cc(c(F)cc1F)C[C@@H](NC(=O)OC(C)(C)C)CC(=O)O;
(2)Std. InChI:InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1;
(3)Std. InChIKey:TUAXCHGULMWHIO-SECBINFHSA-N.