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| CAS No.: | 127-69-5 |
|---|---|
| Name: | Sulfisoxazole |
| Molecular Structure: | |
|
|
|
| Formula: | C11H13N3O3S |
| Molecular Weight: | 267.309 |
| Synonyms: | 3,4-Dimethyl-5-sulfanilamidoisoxazole;3,4-Dimethylisoaxazole-5-sulfanilimide;4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide; |
| EINECS: | 204-858-9 |
| Density: | 1.411 g/cm3 |
| Melting Point: | 195 °C |
| Boiling Point: | 482.207 °C at 760 mmHg |
| Flash Point: | 245.43 °C |
| Solubility: | Water: <0.1 g/100 mL at 22.5 °C |
| Appearance: | white to cream powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 106.60000 |
| LogP: | 3.40940 |
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 184644-22-2
N-(3,4-dimethylisoxazol-5-yl)-4-nitrobenzenesulfonamide
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| With acetic acid; zinc In acetonitrile at 0 - 20℃; | 69% |
| With hydrogenchloride; zinc | |
| With hydrogenchloride; zinc |
- 122447-83-0
2-methyl-N-sulfanilyl-acetoacetamidine
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydroxylamine |
| Conditions | Yield |
|---|---|
| With hydrogenchloride | |
| With sodium hydroxide | |
| With sodium hydroxide In methanol Deacetylation; Heating; |
- 19947-75-2
5-amino-3,4-dimethylisoxazol
- 24939-24-0
4-aminobenzenesulfonyl chloride
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| With pyridine |
- 19947-75-2
5-amino-3,4-dimethylisoxazol
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: pyridine / 20 °C 2: aq. NaOH / methanol / Heating View Scheme | |
| Multi-step reaction with 2 steps 2: aqueous NaOH View Scheme | |
| Multi-step reaction with 2 steps 2: aqueous NaOH View Scheme | |
| Multi-step reaction with 2 steps 1: triethylamine; dmap / dichloromethane / 42 h 2: acetic acid; zinc / acetonitrile / 0 - 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: pyridine / 25 °C / Inert atmosphere 2: sodium hydroxide; water / 2 h / 100 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: pyridine / 20 °C 2: aq. NaOH / methanol / Heating View Scheme |
- 174079-07-3
(3,4-Dimethyl-isoxazol-5-yl)-carbamic acid tert-butyl ester
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: TFA / 20 °C 2: pyridine / 20 °C 3: aq. NaOH / methanol / Heating View Scheme |
- 857728-49-5
2-methyl-3-oxo-butyrimidic acid ethyl ester
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: NH2OH+HCl View Scheme |
- 108846-04-4
N-(N-acetyl-sulfanilyl)-2-methyl-acetoacetamidine
- 127-69-5
sulfisoxazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NH2OH+HCl 2: aqueous NaOH View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: NH2OH+HCl View Scheme |
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Consensus Reports
IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 347.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 24 ,1980,p. 275.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 24 ,1980,p. 275.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay (gavage); No Evidence: mouse, rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-138 ,1979. . Reported in EPA TSCA Inventory.
Specification
The Sulfisoxazole, also known as 3,4-Dimethyl-5-sulfanilamidoisoxazole, is sulfonamide antibacterial with the formula C11H13N3O3S. It belongs to the product category of Endothelin Receptor. Its EINECS registry number is 204-858-9. With the CAS registry number 127-69-5, its IUPAC name is 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide. It is sometimes given in combination with erythromycin or phenazopyridine. It is used locally in a 4% solution or ointment.
Physical properties of Sulfisoxazole: (1)ACD/LogP: 1.01; (2)ACD/LogD (pH 5.5): 0.92; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 2.78; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 68.12; (7)ACD/KOC (pH 7.4): 4.98; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.626; (12)Molar Refractivity: 67.07 cm3; (13)Molar Volume: 189.4 cm3; (14)Surface Tension: 66.3 dyne/cm; (15)Density: 1.411 g/cm3; (16)Flash Point: 245.4 °C; (17)Enthalpy of Vaporization: 74.71 kJ/mol; (18)Boiling Point: 482.2 °C at 760 mmHg; (19)Vapour Pressure: 1.86E-09 mmHg at 25°C.
Uses of Sulfisoxazole: it can be used to produce N-salicylidene-sulfanilic acid-(3,4-dimethyl-isoxazol-5-ylamide) by heating. This reaction will need reagents anhydrous sodium acetate, glacial acetic acid and solvent ethanol with reaction time of 4 hours. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N
(2)InChI: InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
(3)InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. 6, Pg. 391, 1982. | |
| mouse | LD50 | intravenous | 2500mg/kg (2500mg/kg) | Japanese Journal of Toxicology. Vol. 4, Pg. 105, 1991. | |
| mouse | LD50 | oral | 6800mg/kg (6800mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 1441, 1965. | |
| rabbit | LD50 | oral | 20gm/kg (20000mg/kg) | Drugs in Japan Vol. 6, Pg. 391, 1982. | |
| rat | LD50 | oral | 10gm/kg (10000mg/kg) | Drugs in Japan Vol. 6, Pg. 391, 1982. |