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L-Homocysteine,S-(trifluoromethyl)-
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Name

L-Homocysteine,S-(trifluoromethyl)-

 EINECS N/A
CAS No. 764-52-3 Density 1.45 g/cm3
PSA 88.62000 LogP 1.74170
Solubility N/A Melting Point 227-228 °C(Solv: water (7732-18-5); methanol (67-56-1))
Formula C5H8F3NO2S Boiling Point 260.6 °C at 760 mmHg
Molecular Weight 203.185 Flash Point 111.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 764-52-3 (TRIFLUOROMETHIONINE) Hazard Symbols N/A
Synonyms

Butyricacid, 2-amino-4-[(trifluoromethyl)thio]- (6CI,7CI);Butyric acid,2-amino-4-[(trifluoromethyl)thio]-, (S)- (8CI);Trifluoro-L-methionine;Trifluoromethionine;

Article Data 4

L-Homocysteine,S-(trifluoromethyl)- Synthetic route

626-72-2, 870-93-9, 6027-15-2, 7093-69-8, 462-10-2

L-homocystine

2314-97-8

iodotrifluoromethane

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

Conditions
ConditionsYield
Stage #1: L-homocystine With ammonia; sodium at -78 - 35℃; Birch Reduction; Inert atmosphere;
Stage #2: iodotrifluoromethane at -78℃; for 0.333333h;		93%
Stage #1: L-homocystine With sodium In ammonia at -78℃; liquid NH3;
Stage #2: iodotrifluoromethane In ammonia at -78℃; for 0.333333h; liquid NH3;		93%

N-acetyltrifluoromethylhomocysteine

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

Conditions
ConditionsYield
With pig liver acylase pH=7.2;26%
943925-89-1

(S)-2-amino-N-phenyl-4-(trifluoromethylthio)butanamide hydrochloride

A

62-53-3

aniline

B

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

Conditions
ConditionsYield
With pyridoxal 5'-phosphate; water at 37℃; for 2h; Enzymatic reaction;
82911-69-1

N-(9H-fluoren-2-ylmethoxycarbonyloxy)succinimide

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

Fmoc-S-trifluoromethionine

Conditions
ConditionsYield
With sodium hydrogencarbonate In water; acetone94%
1445869-56-6

C25H26N2O2

6018-89-9

nickel(II) acetate tetrahydrate

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

C30H30F3N3NiO3S

Conditions
ConditionsYield
With potassium carbonate In ethanol at 60 - 70℃;90%
24424-99-5

di-tert-butyl dicarbonate

764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

201870-90-8

N-Boc-S-trifluoromethyl-L-homocysteine

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran; water at 0℃;85%
With sodium hydroxide In 1,4-dioxane at 20℃; for 27h; Cooling with ice;39%
764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

143673-81-8

For-homoCys(S-CF3)-Leu-Phe-OH

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 85 percent / NEt3 / tetrahydrofuran; H2O / 0 °C
2: 55 percent / HOBt, DCC / CH2Cl2; dimethylformamide / 0 deg C, 1 h, 23 deg C, 12 h
3: 2.) N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / 1.) 23 deg C, 3 h, 2.) CHCl3, 23 deg C, 3 h
4: 95 percent / aq. NaOH / dioxane / 0 - 23 °C
View Scheme
764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

201870-94-2

(S)-2-[(S)-2-((S)-2-Formylamino-4-trifluoromethylsulfanyl-butyrylamino)-4-methyl-pentanoylamino]-3-phenyl-propionic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 85 percent / NEt3 / tetrahydrofuran; H2O / 0 °C
2: 55 percent / HOBt, DCC / CH2Cl2; dimethylformamide / 0 deg C, 1 h, 23 deg C, 12 h
3: 2.) N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / 1.) 23 deg C, 3 h, 2.) CHCl3, 23 deg C, 3 h
View Scheme
764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

201870-92-0

(S)-2-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-trifluoromethylsulfanyl-butyrylamino)-4-methyl-pentanoylamino]-3-phenyl-propionic acid methyl ester

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 85 percent / NEt3 / tetrahydrofuran; H2O / 0 °C
2: 55 percent / HOBt, DCC / CH2Cl2; dimethylformamide / 0 deg C, 1 h, 23 deg C, 12 h
View Scheme
764-52-3

(S)-2-amino-4-(trifluoromethylthio)butanoic

A

600-18-0

2-Oxobutyric acid

B

1493-15-8

trifluoromethylsulfide

Conditions
ConditionsYield
With 5,5'-dithiobis-(2-nitrobenzoic acid); recombinant Entamoeba histolytica L-methionine γ-lyase 2; pyridoxal 5'-phosphate; water at 37℃; pH=7.2; Kinetics; Reagent/catalyst; Time; aq. phosphate buffer; Enzymatic reaction;

L-Homocysteine,S-(trifluoromethyl)- Specification

The L-Homocysteine,S-(trifluoromethyl)- is an organic compound with the formula C5H8F3NO2S. The systematic name of this chemical is trifluoro-L-methionine. With the CAS registry number 764-52-3, it is also named as S-Trifluoromethyl-L-homocysteine.

Physical properties about L-Homocysteine,S-(trifluoromethyl)- are: (1)ACD/LogP: 1.55; (2)ACD/LogD (pH 5.5): -0.94; (3)ACD/LogD (pH 7.4): -0.96; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 54.84 Å2; (12)Index of Refraction: 1.464; (13)Molar Refractivity: 38.72 cm3; (14)Molar Volume: 140.1 cm3; (15)Polarizability: 15.35×10-24cm3; (16)Surface Tension: 40.5 dyne/cm; (17)Density: 1.45 g/cm3; (18)Flash Point: 111.4 °C; (19)Enthalpy of Vaporization: 54.85 kJ/mol; (20)Boiling Point: 260.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00362 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)SCC[C@H](N)C(=O)O
(2)InChI: InChI=1/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
(3)InChIKey: YLJLTSVBCXYTQK-VKHMYHEABD
(4)Std. InChI: InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
(5)Std. InChIKey: YLJLTSVBCXYTQK-VKHMYHEASA-N

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