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| CAS No.: | 97-77-8 |
|---|---|
| Name: | Disulfiram |
| Molecular Structure: | |
|
|
|
| Formula: | C10H20N2S4 |
| Molecular Weight: | 296.546 |
| Synonyms: | NCI-C02959;Antiaethan;155-01-1;Contralin;Bis(N,N-diethylthiocarbamoyl) disulfide;Aversan;Thiuram disulfide, tetraethyl-;Averzan;Tiuram;Antaetil;anti-Ethyl;Dupon 4472;Thiuram E;Ekagom DTET;Bis((diethylamino)thioxomethyl) disulfide;tetraethylthiuram disulphide;Anthethyl;tetraethylthioperoxydicarbonic diamide;Ethyldithiourame;Soxinol TET;Tetraetil;Refusal [Netherlands];Abstensil;Bis((diethylamino)thioxomethyl)disulphide;Ethyl thiurad;Antethyl;Tetraethylthiuram;N,N,N,N-Tetraethylthiuram disulphide;Tetraethylthiuran disulfide;Disulfiram [BAN:INN:JAN];Disulfiram (JP14/USP);Ethyl Thiudad;Exhorran;Antetan;N,N,N,N-tetraethylthiuram disulfide; |
| EINECS: | 202-607-8 |
| Density: | 1.205 g/cm3 |
| Melting Point: | 69-71 °C(lit.) |
| Boiling Point: | 369.023 °C at 760 mmHg |
| Flash Point: | 176.979 °C |
| Solubility: | 0.02 g/100 mL in water |
| Appearance: | yellow-white crystals or grey powder |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 22-43-48/22-50/53 |
| Safety: | 24-37-60-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 121.26000 |
| LogP: | 3.62120 |
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| Conditions | Yield |
|---|---|
| With oxygen In ethanol at 20 - 30℃; under 3000.3 Torr; for 0.1h; Time; Flow reactor; | 99.8% |
| With 3,6-di(2'-pyridyl)-1,2,4,5-tetrazine In ethanol; water at 40℃; for 0.5h; Temperature; | 98% |
| With morpholine; iodine In tetrahydrofuran; benzene at 10 - 20℃; for 0.25h; | 97% |
| Conditions | Yield |
|---|---|
| With triphenyl antimony oxide In acetonitrile for 24h; Ambient temperature; | 99% |
| Conditions | Yield |
|---|---|
| With oxygen In isopropyl alcohol at 50℃; under 1275.13 Torr; for 1.5h; Autoclave; | 98.5% |
| Stage #1: carbon disulfide; diethylamine With haematoxylin In ethanol at 20 - 30℃; for 0.1h; Stage #2: In ethanol for 0.0333333h; Temperature; Irradiation; | 98.99% |
| With carbon tetrabromide In N,N-dimethyl-formamide at 20℃; for 1h; Cooling with ice; | 96% |
| Conditions | Yield |
|---|---|
| With 1,3,5-trichloro-2,4,6-triazine; dimethyl sulfoxide In dichloromethane at 20℃; for 2h; | 96% |
| With iodine In methanol at 0℃; | 95% |
| With oxygen; sodium hydroxide In water at 25℃; for 1.08333h; pH=10; Kinetics; pH-value; Reagent/catalyst; | 94% |
- 548761-51-9
N,N-diethyl-S-(α,α-dimethyl-α-acetic acid)dithiocarbamate
- 188526-94-5
N-(2-methyl-2-propyl)-N-(1-diethylphosphono-2,2-dimethylpropyl)aminoxyl
A
- 97-77-8
disulfiram
B
- 654636-62-1
N-(2-methyl-2-propyl)-N-(1-diethylphosphono-2,2-dimethylpropyl)-O-(2-carboxyprop-2-yl)hydroxylamide
| Conditions | Yield |
|---|---|
| In ethanol at 20℃; for 4h; Product distribution / selectivity; Inert atmosphere; Photolysis; | A n/a B 90% |
| Conditions | Yield |
|---|---|
| With carbon disulfide In N,N-dimethyl-formamide byproducts: H2S; refluxing (4 h); addn. of 2-propanol and ether, filtn., crystn. (room temp., overnight), washing (water, ethanol, ether), recrystn. (CH2Cl2/petroleum ether); elem. anal.; | A 38% B n/a |
| Conditions | Yield |
|---|---|
| With carbon disulfide; air In N,N-dimethyl-formamide byproducts: H2S; refluxing (4 h) in presence of air; addn. of 2-propanol and ether, filtn., crystn. (room temp., overnight), washing (water, ethanol, ether), recrystn. (CH2Cl2/petroleum ether), chromy. (silica gel, Ch2Cl2/petroleum ether 75:25); elem. anal.; | A 30% B n/a |
| Conditions | Yield |
|---|---|
| With carbon disulfide In N,N-dimethyl-formamide byproducts: H2S; N2 atmosphere, refluxing (absence of light, 4 h); addn. of 2-propanol and ether to the cold soln., filtn., crystn. (room temp., 24 h), washing (water, ethanol, ether), recrystn. (CH2Cl2/petroleum ether), chromy. (silica gel, CH2Cl2/petroleum ether 75:25); elem. anal.; | A 28% B n/a |
| Conditions | Yield |
|---|---|
| With carbon disulfide |
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History
The researchers Erik Jacobsen, Jens Hald, and Keneth Ferguson from the Danish drug company Medicinalco discovered the drug's action in 1948 by accident . The substance was intended to provide a remedy for parasitic infestations; however, workers testing the substance on themselves reported severe symptoms after alcohol consumption.
Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 2 mg/m3; Not Classifiable as a Human Carcinogen
DFG MAK: 2 mg/m3
Specification
The Disulfiram , with cas registry number of 97-77-8, belongs to the classification codes of (1) Acaricide ; (2) Agricultural Chemical ; (3) Alcohol deterrents ; (4) Central Nervous System Agents ; (5) Drug / Therapeutic Agent ; (6) Enzyme inhibitors ; (7) Fungicide, bactericide, wood preservative ; (8) Immunomodulator ; (9) Reproductive Effect ; (10) Skin / Eye Irritant. It is also called TETD ; Bis(diethylthiocarbamoyl) disulfide ; Tetraethylthiuram disulfide . Its IUPAC name is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate . And its systematic name is called 1,1',1'',1'''-[disulfanediylbis(carbonothioylnitrilo)]tetraethane . Its trade names include Antabuse and Antabus . Among all the names, its superlist name include Disulfide, bis(diethylthiocarbamoyl) ; Disulfiram ; Tetraethylthiuram disulfide ; Tetraethylthiuram disulphide ; Thioperoxydicarbonic diamide, tetraethyl- . Disulfiram is stable but incompatible with strong oxidants.
Physical properties of Disulfiram are: (1) ACD/LogP: 3.88 ; (2) # of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3.88 ; (4) ACD/LogD (pH 7.4): 3.88 ; (5) ACD/BCF (pH 5.5): 523.35 ; (6) ACD/BCF (pH 7.4): 523.36 ; (7) ACD/KOC (pH 5.5): 3074.04 ; (8) ACD/KOC (pH 7.4): 3074.11 ; (9) #H bond acceptors: 2 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 7 ; (12) Index of Refraction: 1.619 ; (13) Molar Refractivity: 86.39 cm3 ; (14) Molar Volume: 246 cm3 ; (15) Surface Tension: 56.9 dyne/cm ; (16) Density: 1.205 g/cm3 ; (17) Flash Point: 177 °C ; (18) Enthalpy of Vaporization: 61.57 kJ/mol ; (19) Boiling Point: 369 °C at 760 mmHg ; (20) Vapour Pressure: 1.22E-05 mmHg at 25°C.
Preparation of Disulfiram : This chemical could be prepared from oxidation of sodium diethyldithiocarbamate with iodine :
2 NaS2CNEt2 + I2 → Et2NC(S)S-SC(S)NEt2 + 2 NaI (Et = C2H5)
Uses of Disulfiram : This product has been used as a drug to cure chronic alcoholism. It is first discovered in 1948. At present, it has been found that it may be used in cancer therapy and cocaine dependence.
When you are using this chemical, please be cautious about it as the following:
The Disulfiram is harmful if swallowed and very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. So, remember wear suitable gloves and avoid contact with skin. After use it,keep it in the container and avoid release to the environment. Its container must be disposed of as hazardous waste.
You can still convert the following datas into molecular structure:
(1) SMILES:S=C(SSC(=S)N(CC)CC)N(CC)CC ;
(2) InChI:InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3;
(3) InChIKey:AUZONCFQVSMFAP-UHFFFAOYAF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| child | TDLo | oral | 150mg/kg (150mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" GASTROINTESTINAL: NAUSEA OR VOMITING | "Toxicology of Drugs and Chemicals," Deichmann, W.B., New York, Academic Press, Inc., 1969Vol. -, Pg. 230, 1969. |
| dog | LDLo | oral | 3500mg/kg (3500mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: ATAXIA | Acta Pharmacologica et Toxicologica. Vol. 8, Pg. 305, 1952. |
| human | LDLo | oral | 160mg/kg (160mg/kg) | BEHAVIORAL: COMA GASTROINTESTINAL: ULCERATION OR BLEEDING FROM LARGE INTESTINE LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)" | British Medical Journal. Vol. 2, Pg. 94, 1977. |
| man | LDLo | oral | 150mg/kg/6W-I (150mg/kg) | LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" | Archives of Internal Medicine. Vol. 143, Pg. 1271, 1983. |
| man | TDLo | oral | 150mg/kg/6W-I (150mg/kg) | MUSCULOSKELETAL: JOINTS | Arthritis and Rheumatism. Vol. 25, Pg. 1494, 1982. |
| man | TDLo | oral | 450mg/kg/6W-I (450mg/kg) | BRAIN AND COVERINGS: ENCEPHALITIS LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | American Journal of Gastroenterology. Vol. 93, Pg. 830, 1998. |
| mouse | LD50 | intraperitoneal | 75mg/kg (75mg/kg) | National Technical Information Service. Vol. AD691-490, | |
| mouse | LD50 | oral | 1980mg/kg (1980mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 112, Pg. 36, 1957. | |
| mouse | LD50 | subcutaneous | 2600mg/kg (2600mg/kg) | Drugs in Japan Vol. -, Pg. 523, 1995. | |
| rabbit | LD50 | oral | 1800mg/kg (1800mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: ATAXIA | Acta Pharmacologica et Toxicologica. Vol. 8, Pg. 305, 1952. |
| rat | LD | subcutaneous | > 4gm/kg (4000mg/kg) | Acta Pharmacologica et Toxicologica. Vol. 8, Pg. 305, 1952. | |
| rat | LD50 | intraperitoneal | 248mg/kg (248mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Journal de Pharmacologie. Vol. 9, Pg. 35, 1978. |
| rat | LD50 | oral | 500mg/kg (500mg/kg) | Archiv fuer Toxikologie. Vol. 22, Pg. 12, 1966. | |
| women | LDLo | oral | 90mg/kg/18D-I (90mg/kg) | BEHAVIORAL: COMA LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" | Deutsche Medizinische Wochenschrift. Vol. 118, Pg. 1355, 1993. |
| women | TDLo | oral | 90mg/kg/18D-I (90mg/kg) | LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" | Journal of Clinical Psychiatry. Vol. 46, Pg. 67, 1985. |
| women | TDLo | oral | 140mg/kg/2W (140mg/kg) | BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Southern Medical Journal. Vol. 80, Pg. 1577, 1987. |