Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Oxazolidin
oxyphenbutazone · Oxazolidin · bm1 · BM 1 · Flogal · Frabel · g27202 · Iridil
식별자 및 물리적 특성
| CAS No. | 129-20-4 |
|---|---|
| 분자식 | C19H20N2O3 |
| 평균 분자량 | 324.4 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 60.9 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 24 |
| 형식 전하 | 0 |
| 복잡도 | 454 |
| LogP(분배 계수) | 3.04 |
| 냄새 | ODORLESS |
| Color/Form | WHITE TO YELLOWISH WHITE, CRYSTALLINE POWDER |
| 용해도 | 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: 용해성10mg/mL, 투명 |
| 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]- |
| 녹는점 | 109-111°C |
| 끓는 점 | 462.71°C (rough estimate) |
| 밀도 | 1.2118 (rough estimate) |
| 굴절률 | 1.6140 (estimate) |
| 저장 조건 | -20°C |
| pKa(산도 계수) | pKa 4.7/10.0±0.2(H2O,t =25,Iundefined) (Uncertain) |
| 물리적 상태 | 가루 |
| 색상 | 흰색에서 갈색으로 |
| 용해도 | 20mg/L(상온) |
| 안정성 | 흡습성 |
| 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 |
| EPA | 3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl- (129-20-4) |
화학적 성질
Light Beige Solid
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 기타 안전 정보 | 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%) |
| 상호 작용 | 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. |
| Carcinogen Classification | OxyphenbutazoneGroup 3: Not classifiable as to its carcinogenicity to humansVolume 13: (1977) Some Miscellaneous Pharmaceutical Substances1987 |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)OxyphenbutazoneDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Non-Human Toxicity Excerpts | .../PHENYLBUTAZONE/ DID NOT INDUCE NON-DISJUNCTION OR CROSSING-OVER IN ASPERGILLUS NIDULANS IN ABSENCE OF METABOLIC ACTIVATION, WHEREAS ITS METABOLITE, OXYPHENBUTAZONE, HAD WEAK BUT SIGNIFICANT ACTIVITY.GASTRIC ULCERATIONS WERE PRODUCED IN DOGS AFTER PROLONGED IM ADMIN OF DOSES OF 3.6-35.2 G PHENYLBUTAZONE OVER 10-103 DAYS. /PHENYLBUTAZONE/ |
| Evidence for Carcinogenicity | No data are available in humans. No data are available in animals. OVERALL EVALUATION: Group 3: The agent is not classifiable as to its carcinogenicity to humans. |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 3077 9 / PGIII |
| 위험 문구(R) | 22-50 |
| 위험 표시 | Xn,N |
| 안전 문구(S) | 61 |
| 위험 등급 | Acute Tox. 4 OralAquatic Acute 1 |
| 저장 분류 | 11 - Combustible Solids |
| 유해 물질 데이터 | 129-20-4(Hazardous Substances Data) |
용도
용도
Anti-inflammatory;Cyclooxygenase inhibito
일반 설명
Oxyphenbutazone is a derivative compound of phenylbutazone. Oxyphenbutazone is one of the metabolites formed in the liver following administration of phenylbutazone. Given orally it causes fewer gastrointestinal adverse effects than phenylbutazone and is used at 300 – 400 mg/d for the same indications as the parent drug.