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| CAS No.: | 68291-97-4 |
|---|---|
| Name: | Zonisamide |
| Molecular Structure: | |
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| Formula: | C8H8N2O3S |
| Molecular Weight: | 212.229 |
| Synonyms: | CI-912;benzo[d]isoxazol-3-ylmethanesulfonamide;Zonisamide [USAN:BAN:INN:JAN];Excegran (TN);3-(Sulfamoylmethyl)-1,2-benzisoxazole;CI 912;Zonisamide (JAN/USAN);Zonegran;1,2-Benzisoxazole-3-methanesulfonamide;Zonisamida [Spanish];AD-810;Excegran;Exceglan;Excegram;Zonisamidum [Latin];AD 810 (sulfonamide);PD 110843; |
| EINECS: | 200-659-6 |
| Density: | 1.509 g/cm3 |
| Melting Point: | 275°C dec |
| Boiling Point: | 457.2 °C at 760 mmHg |
| Flash Point: | 230.3 °C |
| Appearance: | off-white powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 7-16-36/37-45 |
| PSA: | 94.57000 |
| LogP: | 2.39740 |
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- 73101-65-2
1,2-benzoxazol-3-ylmethanesulfonyl chloride
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| With ammonia In toluene at 2 - 15℃; pH=9; | 91.25% |
| With ammonia In toluene at 2℃; pH=9; Product distribution / selectivity; | 91.6% |
| With ammonium carbonate In butanone for 1h; Heating / reflux; | 77.8% |
- 73101-65-2
1,2-benzoxazol-3-ylmethanesulfonyl chloride
A
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
B
- 81534-20-5
1,2-benzisoxazole-3-methanesulfonic acid ammonium salt
| Conditions | Yield |
|---|---|
| With ammonia In toluene at 10 - 15℃; | A 85% B n/a |
| With ammonia In toluene at 10 - 15℃; Product distribution / selectivity; |
- 73101-64-1
1,2-benzisoxazole-3-methanesulfonic acid sodium salt
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt In DMF (N,N-dimethyl-formamide); toluene at 10 - 40℃; for 2h; Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Product distribution / selectivity; | 75% |
| Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt In DMF (N,N-dimethyl-formamide); toluene at 10 - 40℃; for 1.5h; Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2h; Product distribution / selectivity; | 74.5% |
| Stage #1: 1,2-benzisoxazole-3-methanesulfonic acid sodium salt With triethylamine; trichlorophosphate In 1,2-dichloro-ethane at 77 - 83℃; for 6h; Stage #2: With ammonia In 1,2-dichloro-ethane at 30 - 60℃; | |
| Multi-step reaction with 2 steps 1: phosgene; N,N-dimethyl-formamide / toluene / 4 h / 25 - 35 °C / Green chemistry 2: ammonia / 1 h / 10 - 15 °C / pH 9-10 / Green chemistry View Scheme |
- 4865-84-3
2-(benzo[d]isoxazol-3-yl)acetic acid
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| Stage #1: 2-(benzo[d]isoxazol-3-yl)acetic acid With chlorosulfonic acid; ethyl acetate In 1,2-dichloro-ethane; toluene at 20 - 80℃; for 2.58333h; Stage #2: With sodium hydroxide In water; toluene pH=10; Stage #3: With ammonia; triethylamine; trichlorophosphate more than 3 stages; |
- 179242-97-8
((1-(2-fluorophenyl)vinyl)oxy)trimethylsilane
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: triethylamine; tris(2,2'-bipyridyl)ruthenium dichloride; sulphamoyl chloride / acetonitrile / 24 h / 20 °C / Schlenk technique; Inert atmosphere; Irradiation 2: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C 3: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux View Scheme |
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux View Scheme |
- 445-27-2
2'-Fluoroacetophenone
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium iodide / acetonitrile / 0.08 h / 20 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere 2.1: triethylamine; tris(2,2'-bipyridyl)ruthenium dichloride; sulphamoyl chloride / acetonitrile / 24 h / 20 °C / Schlenk technique; Inert atmosphere; Irradiation 3.1: hydroxylamine hydrochloride; sodium acetate / ethanol / 12 h / 95 °C 4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / acetonitrile / 12 h / Reflux View Scheme |
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile for 12h; Reflux; | 52 mg |
- 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide
- 10417-94-4
all cis-5,8,11,14,17-eicosapentaenoic acid
- 1609132-23-1
C28H36N2O4S
| Conditions | Yield |
|---|---|
| Stage #1: all cis-5,8,11,14,17-eicosapentaenoic acid With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 0.5h; Stage #2: 1,2-benzisoxazole-3-methanesulfonamide In N,N-dimethyl-formamide for 2h; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: 1,2-benzisoxazole-3-methanesulfonamide; ethanol With sodium hydroxide Stage #2: 1,10-Phenanthroline; copper(II) choride dihydrate In water at 70℃; for 6h; | 74% |
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Specification
The Zonisamide, with the CAS registry number 68291-97-4, is also known as 1-(1,2-Benzoxazol-3-yl)methanesulphonamide. It belongs to the product categories of Anticonvulsant; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Neurochemicals; Pharmaceuticals; Sulfur & Selenium Compounds; Calcium channel; Ion channels. This chemical's molecular formula is C8H8N2O3S and molecular weight is 212.23. Its IUPAC name is called 1,2-benzoxazol-3-ylmethanesulfonamide. This chemical's classification codes are Anticonvulsant; Anticonvulsants; Antioxidants; Central Nervous System Agents; Drug / Therapeutic Agent; Protective Agents; Reproductive Effect. This chemical is off-white powder. When you are using this chemical, please be cautious about it. This chemical may cause damage to health. It is harmful if swallowed.
Physical properties of Zonisamide: (1)ACD/LogP: -0.10; (2)ACD/LogD (pH 5.5): -0.1; (3)ACD/LogD (pH 7.4): -0.1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21.05; (7)ACD/KOC (pH 7.4): 20.91; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.656; (12)Molar Refractivity: 51.66 cm3; (13)Molar Volume: 140.5 cm3; (14)Surface Tension: 71.1 dyne/cm; (15)Density: 1.509 g/cm3; (16)Flash Point: 230.3 °C; (17)Enthalpy of Vaporization: 71.73 kJ/mol; (18)Boiling Point: 457.2 °C at 760 mmHg; (19)Vapour Pressure: 1.51E-08 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-bromomethyl-1,2-benzo yl different chewing (I), sodium sulfite and POCl3. This reaction will need reagent methanol.
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Uses of Zonisamide: it is approved in the United States, United Kingdom, for adjunctive treatment of partial seizures in adults and in Japan for both adjunctive and monotherapy for partial seizures (simple, complex, secondarily generalized), generalized (tonic, tonic-clonic (grand mal), and atypical absence) and combined seizures. It has also been studied for obesity with significant positive effects on body weight and there are three ongoing clinical trials for this indication. It is to be sold under the name Empatic. Zonisamide has been studied for and used as a migraine preventative medication, and has also been shown to be effective in some cases of neuropathic pain. It has also been used off-label by psychiatrists as a mood stabilizer to treat bipolar depression.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N
(2)InChI: InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
(3)InChIKey: UBQNRHZMVUUOMG-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA GASTROINTESTINAL: NAUSEA OR VOMITING | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |
| monkey | LD50 | oral | > 1gm/kg (1000mg/kg) | AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" GASTROINTESTINAL: NAUSEA OR VOMITING BEHAVIORAL: ATAXIA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |
| mouse | LD50 | intraperitoneal | 699mg/kg (699mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 477, 1980. | |
| mouse | LD50 | intravenous | 816mg/kg (816mg/kg) | Drugs in Japan Vol. -, Pg. 600, 1990. | |
| mouse | LD50 | oral | 1829mg/kg (1829mg/kg) | United States Patent Document. Vol. #4172896, | |
| mouse | LD50 | subcutaneous | 1009mg/kg (1009mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |
| rat | LD50 | intraperitoneal | 733mg/kg (733mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 477, 1980. | |
| rat | LD50 | intravenous | 672mg/kg (672mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |
| rat | LD50 | oral | 1992mg/kg (1992mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |
| rat | LD50 | subcutaneous | 925mg/kg (925mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 15, Pg. 4337, 1987. |