Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Suprofen
Profenol · Suprol · TN 762 · r25061 · Anemet · Srendam · Suprocil · Topalgic
식별자 및 물리적 특성
| CAS No. | 40828-46-4 |
|---|---|
| 분자식 | C14H12O3S |
| 평균 분자량 | 260.31 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 82.6 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 321 |
| LogP(분배 계수) | 2.22.83 |
| 용해도 | limited solubility4.22e-02 g/LDMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 20 mg/mlPBS (pH 7.2): 0.5 mg/ml |
| Human Drugs | FDA approved drugs -> Active ingredientPharmaceuticals |
| 녹는점 | 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 |
| 끓는 점 | 373.57°C (rough estimate) |
| 밀도 | 1.2959 (rough estimate) |
| 굴절률 | 1.5050 (estimate) |
| 저장 조건 | Keep in dark place,Sealed in dry,Store in freezer, under -20°C |
| pKa(산도 계수) | 3.91(at 25℃) |
| 물리적 상태 | 가루 |
| 색상 | White to off-white |
| 용해도 | 녹는 |
| 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 |
화학적 성질
Off-White to Light-Brown
안전 및 규제
| GHS 분류 | 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%) |
| 수질 위해 등급(WGK) | WGK 3 |
| 운송 번호(UN) | 3249 |
| 독성 | LD50 (7 days post-drug) in mice, rats, guinea pigs, dogs (mg/kg): 590, 353, 280, 160 orally (Niemegeers) |
| 관세 코드 | 2934990002 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 3 Oral |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
개요
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.
용도
Bridged pseudopelletierine derivative; specific serotonin (5HT3) receptor antagonist. Antiemetic.