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| CAS No.: | 60-56-0 |
|---|---|
| Name: | Methimazole |
| Molecular Structure: | |
|
|
|
| Formula: | C4H6N2S |
| Molecular Weight: | 114.171 |
| Synonyms: | 4-Imidazoline-2-thione,1-methyl- (6CI,7CI);Imidazole-2-thiol, 1-methyl- (8CI);1-Methyl-1H-imidazole-2-thiol;1-Methyl-2-mercapto-1H-imidazole;1-Methyl-4-imidazoline-2-thione;1-Methylimidazole-2-thiol;1-Methylimidazole-2-thione;Basolan;Danantizol;Mercaptazole;Mercazole;Mercazolyl; |
| EINECS: | 200-482-4 |
| Density: | 1.28 g/cm3 |
| Melting Point: | 144-147 °C(lit.) |
| Boiling Point: | 154.8 °C at 760 mmHg |
| Flash Point: | 47.4 °C |
| Solubility: | soluble in water |
| Appearance: | White Solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 43-62-63 |
| Safety: | 26-27-45-36/37 |
| PSA: | 56.62000 |
| LogP: | 0.70880 |
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2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride at 20℃; Reagent/catalyst; Inert atmosphere; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-methyl-1H-imidazole With n-butyllithium In tetrahydrofuran; hexane at -10℃; for 1.5h; Stage #2: With sulfur In tetrahydrofuran; hexane for 9h; Temperature; Reflux; | 82.54% |
- 60-56-0
2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
| With hydrogenchloride In isopropyl alcohol at 20℃; for 5h; Solvent; | 77% |
- 63348-55-0
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A
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B
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2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
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2-Mercapto-1-methylimidazole
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isothiocyanic acid
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N-methylaminoacetaldehyde diethyl acetal
- 60-56-0
2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
| With Carbonate buffer at 25℃; Kinetics; |
- 333-20-0
potassium thioacyanate
- 20677-73-0
N-methylaminoacetaldehyde diethyl acetal
- 60-56-0
2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 20 - 30℃; Large scale; | 150 kg |
- 540-72-7
sodium thiocyanide
- 122-07-6
N-(methyl)aminoacetaldehyde dimethyl acetal
- 60-56-0
2-Mercapto-1-methylimidazole
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 20 - 60℃; pH=1 - 2; | 0.86 kg |
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Chemistry
IUPAC Name: 3-Methyl-1H-imidazole-2-thione
Synonyms of Methimazole (CAS NO.60-56-0): 1,3-Dihydro-1-methyl-2H-imidazole-2-thione ; 1-Methyl-1,3-dihydroimidazole-2-thione ; 1-Methyl-2-mercaptoimidazole ; 1-Methylimidazole-2-thiol ; 2-Mercapto-1-methylimidazole ; 4-Imidazoline-2-thione, 1-methyl- ; Favistan ; Mercazolylum ; N-Methyl-2-mercaptoimidazole
CAS NO: 60-56-0
Molecular Formula: C4H6N2S
Molecular Weight: 114.16
Molecular Structure: 
EINECS: 200-482-4
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 0
Polar Surface Area: 38.57 Å2
Index of Refraction: 1.666
Molar Refractivity: 33.07 cm3
Molar Volume: 88.8 cm3
Surface Tension: 61.9 dyne/cm
Density: 1.28 g/cm3
Flash Point: 47.4 °C
Enthalpy of Vaporization: 39.15 kJ/mol
Boiling Point: 154.8 °C at 760 mmHg
Vapour Pressure: 3.13 mmHg at 25°C
Melting point: 140-145 °C
Water solubility: soluble
Appearance: White Solid
SMILES: S=C1N(\C=C/N1)C
InChI: InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKey: PMRYVIKBURPHAH-UHFFFAOYAN
Std. InChI: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Std. InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
SMILES: S=C1N(\C=C/N1)C
InChI: InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKey: PMRYVIKBURPHAH-UHFFFAOYAN
Std. InChI: InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
Std. InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Product Categories of Methimazole (CAS NO.60-56-0): Heterocyclic Compounds;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals
Uses
Methimazole (CAS NO.60-56-0) is used as a thiourea antithyroid agent that prevents iodine organification, thus inhibiting the synthesis of thyroxine.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 500mg/kg (500mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | oral | 860mg/kg (860mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR | Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 20, 1954. |
| mouse | LD50 | subcutaneous | 345mg/kg (345mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR | Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 20, 1954. |
| rat | LD50 | oral | 2250mg/kg (2250mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR | Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 20, 1954. |
| rat | LD50 | subcutaneous | 1050mg/kg (1050mg/kg) | Farmaco, Edizione Scientifica. Vol. 14, Pg. 54, 1959. | |
| women | TDLo | oral | 13mg/kg/33D-I (13mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EAR BEHAVIORAL: EXCITEMENT GASTROINTESTINAL: OTHER CHANGES | Clinical Endocrinology Vol. 51, Pg. 667, 1999. |
| women | TDLo | oral | 492mg/kg/88W- (492mg/kg) | ENDOCRINE: CHANGE IN GONADOTROPINS BLOOD: AGRANULOCYTOSIS | Netherlands Journal of Medicine. Vol. 43, Pg. 71, 1993. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 43-62-63
43: May cause sensitization by skin contact
62: Possible risk of impaired fertility
63: Possible risk of harm to the unborn child
Safety Statements: 26-27-45-36/37
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
27: Take off immediately all contaminated clothing
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36/37: Wear suitable protective clothing and gloves
WGK Germany: 3
RTECS: NI8615000
HS Code: 29332990
Poison by subcutaneous route. Moderately toxic by ingestion and intraperitoneal routes. Human teratogenic effects. An experimental teratogen. Experimental reproductive effects. Questionable carcinogen with experimental neoplastigenic data. Human mutation data reported. An antithyroid drug. When heated to decomposition it emits very toxic fumes of NOx and SOx. See also MERCAPTANS.
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage: Store in a cool, dry place. Store in a tightly closed container.