CAS No.59587-09-6,N-Acetyl-L-cysteine ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59587-09-6
Name:	N-Acetyl-L-cysteine ethyl ester
Article Data:	16

Formula:	C₇H₁₃NO₃S
Molecular Weight:	191.251
Synonyms:	N-Acetyl-L-cysteineethyl ester;N-Acetylcysteine ethyl ester;L-Cysteine, N-acetyl-, ethyl ester;N-Acetylcysteine ethylester;
Density:	1.138 g/cm³
Melting Point:	44.1-44.5 °C
Boiling Point:	337.6 °C at 760 mmHg
Flash Point:	158 °C
PSA:	97.69000
LogP:	0.82430

Synthetic route

: S,N-diacetyl-L-cysteine monoethyl ester

A: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

B: 64-17-5
ethanol

Conditions

Conditions	Yield
With Hexanethiol; C28H41NOP2Ru; hydrogen In 1,4-dioxane at 150℃; under 15001.5 Torr; for 36h; Autoclave; chemoselective reaction;	A 98% B 80 %Spectr.

: 64-17-5
ethanol

: 616-91-1
N-acetylcystein

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
With thionyl chloride at 0 - 20℃; for 4h; Inert atmosphere;	47%
With thionyl chloride at 20℃; for 3.5h;	47%
With thionyl chloride at 30℃; for 3h; Esterification;	46%

: 84310-90-7
(R)-2-Amino-3-(1,5-diacetoxy-3-methoxy-2-methyl-9-oxo-9H-xanthen-4-yldisulfanyl)-propionic acid ethyl ester

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃; for 7.5h; other solvents;	43%

: 24037-21-6
N,N'-diacetyl-L-cystine diethyl ester

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
With hydrogenchloride; zinc

: 118143-52-5
N-Boc-L-cysteine ethyl ester

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 2.)I2 2: 43 percent / dimethylsulfoxide / 7.5 h / 25 °C / other solvents View Scheme

: 27486-87-9
N-acetyl-S-trityl-L-cysteine

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 20 °C 2: trifluoroacetic acid; triethylsilane / dichloromethane / 0 - 20 °C View Scheme

: 1032314-56-9
C26H27NO3S

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
With triethylsilane; trifluoroacetic acid In dichloromethane at 0 - 20℃;

: 616-91-1
N-acetylcystein

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 20 °C 2: potassium carbonate / N,N-dimethyl-formamide / 20 °C 3: trifluoroacetic acid; triethylsilane / dichloromethane / 0 - 20 °C View Scheme

: 3411-58-3
L-cystein ethyl ester

: 108-24-7
acetic anhydride

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

Conditions

Conditions	Yield
In dichloromethane Inert atmosphere;

: 59587-09-6
(R)-2-acetylamino-3-mercapto-propionic acid ethyl ester

: 39657-47-1
O-acetylsyringic acid chloride

: (R)-ethyl-2-amino-3-(4-acetoxy-3,5-dimethoxybenzoylthio)propanoate

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 5 - 20℃; for 3h;	87%
With N-ethyl-N,N-diisopropylamine In dichloromethane at 5 - 20℃; for 3h;	87%

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Specification

The CAS registry number of L-Cysteine,N-acetyl-,ethyl ester is 59587-09-6. The IUPAC name is ethyl (2R)-2-acetamido-3-sulfanylpropanoate. In addition, the molecular formula is C₇H₁₃NO₃S and the molecular weight is 191.25. It should be stored in a cool and dry place.

Physical properties about L-Cysteine,N-acetyl-,ethyl ester are: (1)ACD/LogP: 0.70 ; (2)ACD/LogD (pH 5.5): 0.7; (3)ACD/LogD (pH 7.4): 0.69; (4)ACD/BCF (pH 5.5): 2.01; (5)ACD/BCF (pH 7.4): 1.97; (6)ACD/KOC (pH 5.5): 57.35; (7)ACD/KOC (pH 7.4): 56.22; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 71.91 Å²; (12)Index of Refraction: 1.48; (13)Molar Refractivity: 47.73 cm³; (14)Molar Volume: 167.9 cm³; (15)Polarizability: 18.92 ×10^-24cm³; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.138 g/cm³; (18)Flash Point: 158 °C; (19)Enthalpy of Vaporization: 58.08 kJ/mol; (20)Boiling Point: 337.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000104 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)[C@@H](NC(=O)C)CS
(2)InChI: InChI=1/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
(3)InChIKey: MSMRAGNKRYVTCX-LURJTMIEBW