Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Trimebutine
3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER · Mebutin · TRIMEBUTIN · TRIMEBUTINE · API Trimebutine · trimebutine free base · Trimebutine USP/EP/BP · Trimebutine hydrochloride
식별자 및 물리적 특성
| CAS No. | 39133-31-8 |
|---|---|
| 분자식 | C22H29NO5 |
| 평균 분자량 | 387.5 g/mol |
| 단동위원소 질량 | 387.20457303 g/mol |
| SMILES | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C |
| InChIKey | LORDFXWUHHSAQU-UHFFFAOYSA-N |
| PubChem CID | 5573 |
| ChEMBL | CHEMBL190044 |
| ChEBI | CHEBI:94458 |
| EC No. | 254-309-2 |
| DTXSID | DTXSID4023707 |
화학 및 물리적 성질
| XLogP | 4 |
|---|---|
| 극성 표면적 | 57.2 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 28 |
| 형식 전하 | 0 |
| 복잡도 | 466 |
| 용해도 | Insoluble클로로포름 (약간 용해됨), 에틸아세테이트 (약간 용해됨), 메탄올(살짝살짝용해됨) |
| 녹는점 | 78-8278-80°C |
| Collision Cross Section | 191.12 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]177.75 Ų [M+H-H2O]+ [CCS Type: TW197.43 Ų [M+H]+ [CCS Type: TW193.19 Ų [M+K]+ [CCS Type: TW |
| 끓는 점 | 513.42°C (rough estimate) |
| 밀도 | 1.1998 (rough estimate) |
| 굴절률 | 1.5614 (estimate) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | Solid |
| pKa(산도 계수) | 7.29±0.50(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 10g/L |
| Merck | 14,9699 |
| 주요 응용 | 법의학 및 독성학의약품(소분자)수의사 |
| InChI | 1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 |
| InChIKey | LORDFXWUHHSAQU-UHFFFAOYSA-N |
| SMILES | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(N(C)C)c2ccccc2 |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 61.5% (8 of 13) of all reports.WarningH302 (23.1%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (30.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (30.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]H413 (15.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 13 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 8 of 13 reports by companies.There are 4 notifications provided by 5 of 13 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl esterStatus: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25765 |
| Hazard Classes and Categories | Acute Tox. 4 (23.1%)Acute Tox. 4 (30.8%)Aquatic Chronic 4 (15.4%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)TrimebutineDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2922.19.0900 |
| 기존화학 물질 | KE-34359 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Trimebutine is an agonist of peripheral mu, kappa and delta opiate receptors, used as spasmolytic agent for treatment of both acute and chronic abdominal pain.