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| CAS No.: | 1115-47-5 |
|---|---|
| Name: | N-Acetyl-DL-methionine |
| Article Data: | 29 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H13NO3S |
| Molecular Weight: | 191.251 |
| 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-; |
| EINECS: | 214-224-3 |
| Density: | 1.202 g/cm3 |
| Melting Point: | 117-119 °C |
| Boiling Point: | 453.6 °C at 760 mmHg |
| Flash Point: | 228.1 °C |
| Solubility: | Soluble in water, ethanol, ethyl acetate. |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 91.70000 |
| LogP: | 0.71970 |
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| Conditions | Yield |
|---|---|
| With methylamine at 60℃; for 10h; | A 100% B n/a |
| Conditions | Yield |
|---|---|
| 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 |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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
B
- 1115-47-5
N-acetyl-DL-methionine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With sulfuric acid; lithium bromide; bis(triphenylphosphine)palladium dibromide In various solvent(s) at 120℃; under 45003.6 Torr; for 12h; | 75% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran | 52% |
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Consensus Reports
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.
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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.
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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. |