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4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidindion
oxyphenbutazone · Oxazolidin · bm1 · BM 1 · Flogal · Frabel · g27202 · Iridil
Identifikatoren & physikalische Daten
| CAS No. | 129-20-4 |
|---|---|
| Summenformel | C19H20N2O3 |
| Durchschnittliche Molmasse | 324,4 g/mol |
| Monoisotopische Masse | 324,1473925 g/mol |
| SMILES | CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O |
| InChIKey | HFHZKZSRXITVMK-UHFFFAOYSA-N |
| PubChem CID | 4641 |
| ChEMBL | CHEMBL1228 |
| ChEBI | CHEBI:76258 |
| EC No. | 204-936-2 |
| DTXSID | DTXSID1045291 |
| Lokaler Name | 4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidindion |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 60,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 454 |
| LogP (Verteilungskoeffizient) | 3.04 |
| Geruch | ODORLESS |
| Color/Form | WHITE TO YELLOWISH WHITE, CRYSTALLINE POWDER |
| Löslichkeit | ANHYDROUS CRYSTALS FROM ETHER & PETROLEUM ETHER WITH MP 124-125 °CACIDIC REACTIONMP 96 °CFORMS WATER-SOL SODIUM SALTSOL IN ETHANOL, METHANOL, CHLOROFORM, BENZENE, ETHER /MONOHYDRATE/VERY SLIGHTLY SOL IN WATERFREELY SOL IN ACETONEDMSO: soluble10mg/mL, clear20mg/L(room temperature) |
| Human Drugs | FDA approved drugs -> Active ingredientPharmaceuticals |
| Collision Cross Section | 163.33 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]177.2 Ų [M+H]+ [CCS Type: TW184.74 Ų [M-H]- |
| Schmelzpunkt | 109-111°C |
| Siedepunkt | 462.71°C (rough estimate) |
| Dichte | 1.2118 (rough estimate) |
| Brechungsindex | 1.6140 (estimate) |
| Lagerbedingungen | -20°C |
| pKa (Säurekonstante) | pKa 4.7/10.0±0.2(H2O,t =25,Iundefined) (Uncertain) |
| Aggregatzustand | powder |
| Farbe | white to brown |
| Stabilität | Hygroscopic |
| InChI | 1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 |
| InChIKey | HFHZKZSRXITVMK-UHFFFAOYSA-N |
| SMILES | N2(N(C(=O)C(C2=O)CCCC)c3ccccc3)c1ccc(cc1)O |
| CAS Datenbank | 129-20-4(CAS DataBase Reference) |
| EPA chemische Informationen | 3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl- (129-20-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - 3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wechselwirkungen | SOME TRICYCLIC COMPD HAVE BEEN SHOWN TO DELAY OXYPHENYLBUTAZONE ABSORPTION IN RAT BY INCR GASTRIC EMPTYING TIME....OXYPHENBUTAZONE MAY PROLONG PROTHROMBIN TIME IN PT RECEIVING COUMARIN ANTICOAGULANTS CONCOMITANTLY & MAY INCR HYPOGLYCEMIC EFFECT OF INSULIN & ORAL HYPOGLYCEMIC AGENTS.WHEN OXYPHENBUTAZONE & METHANDROSTENOLONE ARE ADMIN CONCURRENTLY IN HUMANS, SERUM OXYPHENBUTAZONE LEVELS MAY BE ELEVATED. PT TREATED WITH THESE CONCURRENTLY SHOULD BE MONITORED FOR SIGNS OF OXYPHENBUTAZONE-INDUCED ADVERSE EFFECTS.OXYPHENBUTAZONE ABSORPTION...IS DECR BY DESIPRAMINE.For more Interactions (Complete) data for OXYPHENBUTAZONE (6 total), please visit the HSDB record page. |
| Human Toxicity Excerpts | NAUSEA, VOMITING, EPIGASTRIC DISCOMFORT, & SKIN RASHES ARE MOST FREQUENTLY REPORTED UNTOWARD EFFECTS. DIARRHEA, VERTIGO, INSOMNIA, EUPHORIA, NERVOUSNESS, HEMATURIA...& BLURRED VISION HAVE ALSO BEEN OBSERVED. ...WATER & ELECTROLYTE RETENTION & EDEMA FORMATION OCCUR. /PHENYLBUTAZONE/MORE SERIOUS FORMS OF ADVERSE EFFECTS INCL PEPTIC ULCER...WITH HEMORRHAGE OR PERFORATION, HYPERSENSITIVITY REACTIONS OF SERUM-SICKNESS TYPE, ULCERATIVE STOMATITIS, HEPATITIS, NEPHRITIS, APLASTIC ANEMIA, LEUKOPENIA, AGRANULOCYTOSIS, & THROMBOCYTOPENIA. NUMBER OF DEATHS HAVE OCCURRED... /PHENYLBUTAZONE/...32-YR OLD WOMAN WHO WAS TREATED WITH 2.5 G OXYPHENBUTAZONE OVER 7 DAYSSHE...DEVELOPED SEVERE LEUCOCYTOSIS FOLLOWED BY LEUCOPENIA & ANEMIA...SUBSEQUENT RECOVERY.ADMIN OF PHENYLBUTAZONE...IS ASSOC WITH...BONE MARROW SUPPRESSION. TOXICITY OF OXYPHENBUTAZONE IS SIMILAR TO THAT OF PARENT COMPD... /PHENYLBUTAZONE/NUMBER OF CASES OF LEUKEMIA WERE REPORTED BETWEEN 1960 & 1966 IN SUBJECTS TREATED WITH PHENYLBUTAZONE OR OXYPHENBUTAZONE. AVAIL EVIDENCE IS, HOWEVER, INSUFFICIENT TO SUBSTANTIATE SUGGESTION THAT USE...IS RELATED TO SUBSEQUENT DEVELOPMENT OF LEUKEMIA. |
Anwendungen & Verwendung
Verwenden
Anti-inflammatory;Cyclooxygenase inhibito