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Salazosulfapyridin
sasp · sulphasalazine · sulfasalazin · salicylazosulfapyridine · SSZ · SALAZOSULFAPYRIDINE · azulfidine · s.a.s.-500
Identifikatoren & physikalische Daten
| CAS No. | 599-79-1 |
|---|---|
| Summenformel | C18H14N4O5S |
| Durchschnittliche Molmasse | 398,4 g/mol |
| Monoisotopische Masse | 398,06849055 g/mol |
| SMILES | O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O |
| InChIKey | NCEXYHBECQHGNR-UHFFFAOYSA-N |
| PubChem CID | 5339 |
| ChEMBL | CHEMBL100848 |
| ChEBI | CHEBI:9334 |
| DTXSID | DTXSID0021256 |
| Lokaler Name | Salazosulfapyridin |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 150 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 9 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 657 |
| Arzneimittel | Pharmaceuticals -> Used in SwitzerlandPharmaceuticals -> AntibioticsPharmaceuticals -> Analgesics and anti-inflammatoriesPharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | -0.13 |
| Löslichkeit | Practically insoluble in waterNH4OH 1 M: 50 mg/mL, clear, red<0.1 g/100 mL at 25 ºC |
| Dissociation Constants | 2.650.6 |
| Collision Cross Section | 203.9 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID0021256]199.36 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]200.4 Ų [M+H]+ [CCS Type: TW199.7 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Schmelzpunkt | 260-265 °C (dec.)(lit.) |
| Siedepunkt | 689.3±65.0 °C(Predicted) |
| Dichte | 1.3742 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | pKa 0.6(H2O t = 20 I < 0.001) (Uncertain)2.4(H2O t = 20 I < 0.001) (Uncertain)9.7(H2O t = 20 I < 0.001) (Uncertain)11.8(H2O t = 20 I < 0.001) (Uncertain) |
| Aggregatzustand | powder |
| Farbe | Orange |
| Merck | 14,8942 |
| BRN | 356241 |
| BCS Class | 2,4 |
| Stabilität | Stable for 1 year from date of purchase as supplied. Solutions in DMSO may be stored at -20° for up to 1 month. |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule) |
| InChI | 1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ |
| InChIKey | NCEXYHBECQHGNR-QZQOTICOSA-N |
| SMILES | OC(=O)c1cc(ccc1O)\N=N\c2ccc(cc2)S(=O)(=O)Nc3ccccn3 |
| CAS Datenbank | 599-79-1(CAS DataBase Reference) |
| EPA chemische Informationen | Salicylazosulfapyridine (599-79-1) |
Sicherheit & Vorschriften
| EPA Human Health Benchmarks for Pharmaceuticals | Sulfasalazine46.6197.2Maintenance therapy dosage for adults is 2 g daily.Data used to generate the benchmarks include the following: Lowest Daily Dose (LDD): 2000 mg/day, Lowest Therapeutic Dose (LTD): 25.0 mg/kg-day, and Screening Dose: 0.008 mg/kg-day.10-Feb-21 |
|---|---|
| F | 8 |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 3077 |
| Zollcode | 29350090 |
| RTECS-Nr. | VO6250000 |
| R-Sätze (R) | 42/43 |
| Toxizität | LD50 oral in rabbit: > 7500mg/kg |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-29/56-45 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 599-79-1(Hazardous Substances Data) |
| Gefahrenklasse | Aquatic Chronic 2Carc. 2Repr. 2Resp. Sens. 1Skin Sens. 1 |
Anwendungen & Verwendung
Beschreibung
Sulfasalazine (brand name Azulfidine in the U.S., Salazopyrin and Sulazine in Europe and Hong Kong) was developed in the 1950s specifically to treat rheumatoid arthritis. It was believed at the time that bacterial infections were the cause of rheumatoid arthritis. Sulfasalazine is a sulfa drug, (a derivative of mesalazine) and is formed by combining sulfa pyridine and salicylate with an azo bond. It may be abbreviated SSZ.
Verwenden
Sulfasalazine is an anti-inflammatory (gastrointestinal). Sulfasalazine has been used in granulomatous colitis.