HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Suprofen
Profenol · Suprol · TN 762 · r25061 · Anemet · Srendam · Suprocil · Topalgic
Identifikatoren & physikalische Daten
| CAS No. | 40828-46-4 |
|---|---|
| Summenformel | C14H12O3S |
| Durchschnittliche Molmasse | 260,31 g/mol |
| Monoisotopische Masse | 260,05071524 g/mol |
| SMILES | CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 |
| InChIKey | MDKGKXOCJGEUJW-UHFFFAOYSA-N |
| PubChem CID | 5359 |
| ChEMBL | CHEMBL956 |
| ChEBI | CHEBI:9362 |
| EC No. | 255-096-9 |
| DTXSID | DTXSID5045469 |
| Lokaler Name | Suprofen |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 82,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 321 |
| LogP (Verteilungskoeffizient) | 2.22.83 |
| Löslichkeit | limited solubility4.22e-02 g/LDMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 20 mg/mlPBS (pH 7.2): 0.5 mg/mlsoluble |
| Human Drugs | FDA approved drugs -> Active ingredientPharmaceuticals |
| Schmelzpunkt | 124.3 °C278°C |
| Physical Description | Solid |
| Dissociation Constants | 4.33.91 |
| Collision Cross Section | 157.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]156.15 Ų [M+H]+ [CCS Type: TW |
| Siedepunkt | 373.57°C (rough estimate) |
| Dichte | 1.2959 (rough estimate) |
| Brechungsindex | 1.5050 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 3.91(at 25℃) |
| Aggregatzustand | Powder |
| Farbe | White to off-white |
| InChI | InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17) |
| InChIKey | MDKGKXOCJGEUJW-UHFFFAOYSA-N |
| SMILES | C1(=CC=C(C(C)C(=O)O)C=C1)C(=O)C1SC=CC=1 |
| CAS Datenbank | 40828-46-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| UN-Transportnummer | 3249 |
| Zollcode | 2934990002 |
| Toxizität | LD50 (7 days post-drug) in mice, rats, guinea pigs, dogs (mg/kg): 590, 353, 280, 160 orally (Niemegeers) |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Beschreibung
Suprofen is an arylpropionic acid analgesic/antiinflammatory agent with close structural resemblance to ketoprofen. It is more potent in many assays than indomethacin and ketoprofen and appears better tolerated.
Verwenden
Bridged pseudopelletierine derivative; specific serotonin (5HT3) receptor antagonist. Antiemetic.