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| CAS No.: | 616-91-1 |
|---|---|
| Name: | N-Acetyl-L-cysteine |
| Molecular Structure: | |
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| Formula: | C5H9NO3S |
| Molecular Weight: | 163.197 |
| Synonyms: | Sodium 2-acetamido-3-mercaptopropionate;Mucolytikum Lappe;Acetein;Fluatox;(2R)-2-acetamido-3-sulfanyl-propanoic acid;Fabrol;Fluibiotic;Flumicil;Airbron;Mucosolvin;Tixair;Fluimucetin;N- Acetyl -L- Cysteine;Brunac;Ac-Cys;N-Acetyl Cysteine;Acetyl-L-cysteine;(R)-N-Acetylcysteine;Mercapturic acid, (R)-;L-Acetylcysteine;Mucomyst (TN);Mucofilin;(2R)-2-acetamido-3-sulfanyl-propanoate;N-Acetyl-L-Cysteine(NAC);Mucomyst;L-Cysteine, N-acetyl-;N-Acetyl-L-cysteine;N-Acetylcysteine;Flumucetin;Mucolyticum;Respaire;Mercapturic acid;Acetylcysteine (JAN/USP);L-Cysteine,N-acetyl-;Sodium N-acetyl-L-cysteinate;Cysteine, N-acetyl-, L-;Broncholysin;Parvolex;Broncholysin (mucolytic);Fluimucil;L-Cysteine, N-acetyl-,; |
| EINECS: | 210-498-3 |
| Density: | 1.295 g/cm3 |
| Melting Point: | 106-108 °C |
| Boiling Point: | 407.678 °C at 760 mmHg |
| Flash Point: | 200.357 °C |
| Solubility: | Soluble in water, ethanol, methanol, dimethyl sulfoxide, hot isopropyl alcohol, methyl acetate and ethyl acetate. Insoluble in chloroform and ether. |
| Appearance: | White crystalline powder |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 105.20000 |
| LogP: | -0.10360 |
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| Conditions | Yield |
|---|---|
| With sodium acetate In tetrahydrofuran; water at 10 - 60℃; for 37h; pH=4 - 5; Inert atmosphere; | 85% |
| Conditions | Yield |
|---|---|
| durch Erwaermen des Reaktionsprodukts mit Zink und Essigsaeure auf 50-60grad; Reinigung ueber das Kupfer(I)-Salz; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide durch Erwaermen des Reaktionsprodukts mit Zink und Essigsaeure auf 50-60grad; Reinigung ueber das Kupfer(I)-Salz; |
| Conditions | Yield |
|---|---|
| In water |
- 616-91-1
N-acetylcystein
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
- 86124-83-6
N-Acetyl-S-<2-(4-ethoxycarbonylphenylsulfonyl)ethyl>cystein
A
- 616-91-1
N-acetylcystein
B
- 5535-48-8
PVS
| Conditions | Yield |
|---|---|
| With sodium hydroxide Ambient temperature; reaction times, various conc. of NaOH, add. of N-Acetyl-S-<2-(phenylsulfonyl)ethyl>-cystein; |
- 616-91-1
N-acetylcystein
| Conditions | Yield |
|---|---|
| With water; dinitrogen monoxide at 22℃; Equilibrium constant; Rate constant; Irradiation; various pH; |
- 60-24-2
2-hydroxyethanethiol
- 675587-70-9
Nα-acetyl-S-(2,4-dinitro-5-(dimethylaminomethyl)phenyl)-L-cysteine
A
- 616-91-1
N-acetylcystein
| Conditions | Yield |
|---|---|
| With sodium phosphate buffer for 1h; pH=8.0; |
- 1222442-92-3
2-acetamido-3-(3-hydroxy-2-isopropyl-4-methoxy-4-oxobutanoylthio)propanoic acid
A
- 616-91-1
N-acetylcystein
B
- 16048-89-8, 921-28-8, 16048-77-4, 111408-27-6, 113473-21-5, 126576-14-5
2-hydroxy-3-isopropylbutanedioic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 40℃; for 1h; |
- 72-18-4
L-valine
- 1415322-55-2
N-acetyl-S-[[4-(4-aminobenzyl)phenyl]carbamoyl]-cysteine
A
- 616-91-1
N-acetylcystein
B
- 1415322-26-7
N-([4-(4-aminobenzyl)-phenyl]carbamoyl)-valine
| Conditions | Yield |
|---|---|
| In aq. phosphate buffer at 37℃; for 5h; pH=7.4; |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
1. Introduction of N-Acetyl-cysteine
N-Acetyl-cysteine, with the IUPAC Name of (2R)-2-acetamido-3-sulfanylpropanoic acid, is one kind of white crystalline powder. This product belongs to the Product Categories which include Phenylalanine analogs and other aromatic alpha amino acids; Amino; Amino Acids; Cysteine [Cys, C];Ac-Amino Acids; Amino Acids (N-Protected); Antioxidant; Biochemistry; Nutritional Supplements; Pharmaceutical Intermediates; N-Acetyl-Amino acid series; Miscellaneous Compounds.
2. Properties of N-Acetyl-cysteine
N-Acetyl-cysteine has the following property datas: (1)Freely Rotating Bonds: 4; (2)Polar Surface Area: 71.91 ?2; (3)Index of Refraction: 1.518; (4)Molar Refractivity: 38.25 cm3; (5)Molar Volume: 126 cm3; (6)Surface Tension: 49.9 dyne/cm; (7)Density: 1.294 g/cm3; (8)Flash Point: 200.4 °C; (9)Enthalpy of Vaporization: 72.37 kJ/mol; (10)Boiling Point: 407.7 °C at 760 mmHg; (11)Vapour Pressure: 8.68E-08 mmHg at 25°C; (12)EINECS: 210-498-3; (13)Melting point: 106-108 °C; (14)alpha: -35.1 oC (c=2,H2O); (15)Storage temp: 2-8°C; (16)Solubility: H2O: 100 mg/mL with heating.
3. Structure Descriptors of N-Acetyl-cysteine
You could convert the following datas into the molecular structure:
(1)InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
(2)InChIKey: InChIKey=PWKSKIMOESPYIA-BYPYZUCNSA-N
(3)Smiles: [C@@H](NC(=O)C)(C(=O)O)CS
4. Toxicity of N-Acetyl-cysteine
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| child | TDLo | multiple routes | 8480mg/kg/3D- (8480mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED | Pediatrics. Vol. 79, Pg. 281, 1987. |
| dog | LD50 | intraperitoneal | 700mg/kg (700mg/kg) | Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 479, 1979. | |
| dog | LD50 | intravenous | 700mg/kg (700mg/kg) | Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 479, 1979. | |
| dog | LD50 | oral | > 1gm/kg (1000mg/kg) | Pharmacological and Biochemical Properties of Drug Substances. Vol. 2, Pg. 479, 1979. | |
| mouse | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | National Technical Information Service. Vol. AD691-490, | |
| mouse | LD50 | intravenous | 3800mg/kg (3800mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Medicinal Chemistry. Vol. 10, Pg. 1172, 1967. |
| mouse | LD50 | oral | 4400mg/kg (4400mg/kg) | European Patent Application. Vol. #0192191, | |
| rat | LD50 | intravenous | 1140mg/kg (1140mg/kg) | GASTROINTESTINAL: OTHER CHANGES | European Journal of Respiratory Diseases. Vol. 61(Suppl, |
| rat | LD50 | oral | 5050mg/kg (5050mg/kg) | Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971. |
5. Safety Information of N-Acetyl-cysteine
Poison by intraperitoneal route. Moderately toxic by other routes. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Risk Statements: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 22-24/25
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
F 10-23: Keep under argon. Sensitive to air
WGK Germany: 3
6. Use of N-Acetyl-cysteine (CAS NO.616-91-1)
N-Acetyl-cysteine is a pharmaceutical drug used mainly as a mucolytic agent and in the management of paracetamol (acetaminophen) overdose. It is also used post-operatively, as a diagnostic aid, and in tracheotomy care. Oral N-Acetyl-cysteine is used for the prevention of radiocontrast-induced nephropathy. Besides can be used in Petroff's method i.e. liquefaction and decontamination of sputum, in preparation for diagnosis of tuberculosis.