Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Acemetacin
aximeixin · AceMetacin (EMflex) · k-708 · Solart · Emflex · acemix · tv1322 · rantudil
식별자 및 물리적 특성
| CAS No. | 53164-05-9 |
|---|---|
| 분자식 | C21H18ClNO6 |
| 평균 분자량 | 415.8 g/mol |
| 단동위원소 질량 | 415.08226498 g/mol |
| SMILES | COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
| InChIKey | FSQKKOOTNAMONP-UHFFFAOYSA-N |
| PubChem CID | 1981 |
| ChEMBL | CHEMBL189171 |
| ChEBI | CHEBI:31162 |
| EC No. | 258-403-4 |
| DTXSID | DTXSID7022540 |
화학 및 물리적 성질
| XLogP | 4.2 |
|---|---|
| 극성 표면적 | 94.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 29 |
| 형식 전하 | 0 |
| 복잡도 | 620 |
| 의약품 | Pharmaceuticals -> Analgesics and anti-inflammatoriesPharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Used in Switzerland |
| 용해도 | Slightly soluble>62.4 [ug/mL] (The mean of the results at pH 7.4)물에 거의 녹지 않고, 아세톤에 녹고, 무수 에탄올에 약간 녹습니다. |
| Human Drugs | Breast FeedingLactationMilk, HumanAnalgesic AgentsAnti-inflammatory Agents, NonsteroidalPharmaceuticals |
| 끓는 점 | 637ºC565.5±50.0 °C(Predicted) |
| 녹는점 | 151.5ºC151.5°C |
| Dissociation Constants | 2.6 |
| Collision Cross Section | 197.64 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]191 Ų [M+H]+ [CCS Type: TW |
| 밀도 | 1.2387 (rough estimate) |
| 굴절률 | 1.6000 (estimate) |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| pKa(산도 계수) | 2.60±0.10(Predicted) |
| 물리적 상태 | Solid |
| 색상 | 디에틸 에테르로부터 침전된 미세하고 연한 노란색 결정 |
| Merck | 14,27 |
| 주요 응용 | 의약품(소분자) |
| InChI | InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) |
| InChIKey | FSQKKOOTNAMONP-UHFFFAOYSA-N |
| SMILES | N1(C(=O)C2=CC=C(Cl)C=C2)C2=C(C=C(OC)C=C2)C(CC(OCC(O)=O)=O)=C1C |
화학적 성질
Light Yellow Solid
안전 및 규제
| GHS 분류 | DangerH300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 65 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 2 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)ACEMETACINDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 2811 |
| 독성 | LD50 in male, female mice, male, female rats (mg/kg): 55.5, 18.42, 24.2, 30.1 orally34.1, 51.1, 38.1, 28.3 i.v. (Jacobi, Dell) |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 26/27/28 |
| 위험 표시 | T+ |
| 안전 문구(S) | 22-25-36/37/39-45-24/25 |
| 포장분류 | II |
| 위험 등급 | 6.1(a)Acute Tox. 1 InhalationAcute Tox. 2 DermalAcute Tox. 2 Oral |
| 기존화학 물질 | KE-05545 |
| 저장 분류 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
용도
개요
Acemetacin is used in the treatment of pain and restricted mobility resulting from chronic articular rheumatism, degenerative articular disease, gout, and inflammation of muscle, joints, and tendons. Acemetacin causes less gastrointestinal blood loss than indomethacin. Its anti-inflammatory activity results from liberation of the parent compound, indomethacin.
용도
Cyclo-oxygenase inhibitor; analgesic; anti-inflammatory.