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N-Acetyl-DL-methionine

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Name

N-Acetyl-DL-methionine

EINECS 214-224-3
CAS No. 1115-47-5 Density 1.202 g/cm3
PSA 91.70000 LogP 0.71970
Solubility Soluble in water, ethanol, ethyl acetate. Melting Point 117-119 °C
Formula C7H13NO3S Boiling Point 453.6 °C at 760 mmHg
Molecular Weight 191.251 Flash Point 228.1 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 1115-47-5 (N-Acetyl-DL-methionine) Hazard Symbols IrritantXi
Synonyms

Ac-DL-Met-OH;DL-Methionine,N-acetyl- (6CI);Methionine, N-acetyl-, DL- (8CI);Acetyl-DL-methionine;DL-N-acetylmethionine;NSC 7633;Methionamine;Methionine,N-acetyl-;

Article Data 29

N-Acetyl-DL-methionine Synthetic route

C16H24NO4S(1+)*BF4(1-)

A

1115-47-5

N-acetyl-DL-methionine

B

105-13-5

4-Methoxybenzyl alcohol

Conditions
ConditionsYield
With methylamine at 60℃; for 10h;A 100%
B n/a
108-24-7

acetic anhydride

41863-30-3

methionine sodium salt

1115-47-5

N-acetyl-DL-methionine

Conditions
ConditionsYield
Stage #1: acetic anhydride; methionine sodium salt for 5h; pH=2 - 4;
Stage #2: With hydrogenchloride; pyrographite In ethanol; water at 65℃; pH=4;
99%
With sodium formate; sodium carbonate In water at 45℃; for 5h; Green chemistry;33.5 g
103-88-8

4-bromoacetanilide

59-51-8

DL-methionine

1115-47-5

N-acetyl-DL-methionine

Conditions
ConditionsYield
With 2-bromoethylamine for 2h; Reflux;94%
60-35-5

acetamide

3268-49-3

3-(methylsulfenyl)propanal

201230-82-2

carbon monoxide

A

1115-47-5

N-acetyl-DL-methionine

B

24949-35-7

1,3-bis(methylthio)propane

Conditions
ConditionsYield
With hydrogen; dicobalt octacarbonyl In acetic acid butyl ester at 70℃; under 97509.8 Torr; for 8h; Product distribution / selectivity;A 92.2%
B 5%
With hydrogen; dicobalt octacarbonyl In acetic acid butyl ester at 70℃; under 97509.8 Torr; for 8h; Product distribution / selectivity;A 92.2%
B n/a
60-35-5

acetamide

3268-49-3

3-(methylsulfenyl)propanal

201230-82-2

carbon monoxide

A

cobalt acetylmethionate

B

1115-47-5

N-acetyl-DL-methionine

Conditions
ConditionsYield
Stage #1: acetamide; 3-(methylsulfenyl)propanal; carbon monoxide With hydrogen; dicobalt octacarbonyl In ethyl acetate at 80℃; under 97509.8 Torr; for 5h;
Stage #2: With oxygen at 20 - 80℃; under 7500.75 Torr;
A 90%
B 80.7%
60-35-5

acetamide

3268-49-3

3-(methylsulfenyl)propanal

A

1115-47-5

N-acetyl-DL-methionine

B

33280-93-2

N-acetyl-DL-methionine ethyl ester

C

24949-35-7

1,3-bis(methylthio)propane

Conditions
ConditionsYield
Stage #1: acetamide; carbon monoxide With hydrogen; dicobalt octacarbonyl In ethyl acetate at 80℃; under 97509.8 Torr; for 0.0833333h;
Stage #2: 3-(methylsulfenyl)propanal In ethyl acetate at 80℃; under 97509.8 Torr; for 2.5h; Product distribution / selectivity;
A 89.9%
B 1%
C 4%
60-35-5

acetamide

3268-49-3

3-(methylsulfenyl)propanal

201230-82-2

carbon monoxide

A

1115-47-5

N-acetyl-DL-methionine

B

33280-93-2

N-acetyl-DL-methionine ethyl ester

C

24949-35-7

1,3-bis(methylthio)propane

Conditions
ConditionsYield
Stage #1: acetamide; carbon monoxide With hydrogen; dicobalt octacarbonyl In ethyl acetate at 80℃; under 97509.8 Torr; for 0.0833333h;
Stage #2: 3-(methylsulfenyl)propanal In ethyl acetate for 2.5h; Product distribution / selectivity;
A 89.9%
B 1%
C 4%
60-35-5

acetamide

3268-49-3

3-(methylsulfenyl)propanal

201230-82-2

carbon monoxide

1115-47-5

N-acetyl-DL-methionine

Conditions
ConditionsYield
With sulfuric acid; lithium bromide; bis(triphenylphosphine)palladium dibromide In various solvent(s) at 120℃; under 45003.6 Torr; for 12h;75%
75-36-5

acetyl chloride

59-51-8

DL-methionine

1115-47-5

N-acetyl-DL-methionine

Conditions
ConditionsYield
In tetrahydrofuran52%
108-24-7

acetic anhydride

59-51-8

DL-methionine

1115-47-5

N-acetyl-DL-methionine

N-Acetyl-DL-methionine Consensus Reports

Reported in EPA TSCA Inventory.

N-Acetyl-DL-methionine Specification

1. Introduction of N-Acetyl-DL-methionine

N-Acetyl-DL-methionine, as being one kind of powder, has its IUPAC name of 2-acetamido-4-methylsulfanylbutanoic acid. The product's categories are Amino Acids; Methionine [Met, M]; Ac-Amino Acids; Amino Acids (N-Protected); Biochemistry; Pharmaceutical Intermediates, and the other registry number is 25129-27-5. Besides, it should be stored in closed containers in a cool, dry place at 0-6 °C.

2. Properties of N-Acetyl-DL-methionine

The other characteristics of this product can be summarized as: (1)EINECS: 214-224-3; (2)ACD/LogP: -0.19; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -2.48; (5)ACD/LogD (pH 7.4): -3.81; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 5; (13)Index of Refraction: 1.51; (14)Molar Refractivity: 47.62 cm3; (15)Molar Volume: 158.9 cm3; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.202 g/cm3; (18)Flash Point: 228.1 °C; (19)Melting point: 117-119 °C; (20)Enthalpy of Vaporization: 78.15 kJ/mol; (21)Boiling Point: 453.6 °C at 760 mmHg; (22)Vapour Pressure: 1.72E-09 mmHg at 25 °C.

3. Structure Descriptors of N-Acetyl-DL-methionine

You could convert the following datas into the molecular structure:
(1). InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
(2). InChIKey: InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N
(3). Smiles: O=C(N[C@@H](C(=O)O)CCSC)C

4. Preparation of N-Acetyl-DL-methionine

N-Acetyl-DL-methionine can be prepared by the reaction of 3-methylsulfanyl-propionaldehyde and acetamide with carbon monoxide.



This reaction needs H2SO4, LiBr, (PPh3)2PdBr2 at temperature of 120 °C. The reaction time is 12 hours. The yield is 75 %.

5. Uses of N-Acetyl-DL-methionine

N-Acetyl-DL-methionine can react with 5,6-diamino-1,3-dimethyl-1H-pyrimidine-2,4-dione to get 2-acetylamino-N-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-4-methylsulfanyl-butyramide.



This reaction needs o-xylene by heating for 4 hours. The yield is 61 %.

6. Safety information of N-Acetyl-DL-methionine

Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 26-36
WGK Germany: 3
RTECS PD0500000
HS Code 29309070

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.

7. Toxicity of N-Acetyl-DL-methionine

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6700mg/kg (6700mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 91, Pg. 163, 1952.

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