CAS No.68291-97-4,Zonisamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68291-97-4
Name:	Zonisamide
Article Data:	17

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

Synthetic route

: 73101-65-2
1,2-benzoxazol-3-ylmethanesulfonyl chloride

: 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide

Conditions

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

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

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

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

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

: 2-(2-fluorophenyl)-2-oxoethane-1-sulfonamide

: 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide

Conditions

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

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

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

: C8H9FN2O3S

: 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide

Conditions

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

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%

: 68291-97-4
1,2-benzisoxazole-3-methanesulfonamide

: 66-71-7
1,10-Phenanthroline

: copper(II) choride dihydrate

: 64-17-5
ethanol

: [CuCl2(zonisamide)(1,10-phenanthroline)EtOH].H2O

Conditions

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%

...Expand

Raw Materials

Downstream Products

69-72-7

Total:162 Page 1 of 5 1 2 3 4 5 Next>>

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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.

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.