Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Domperidone
DOMPERIDONE BASE · Domperidon · Domperidone powder · kw-5338 · MOTILIUM · 5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one · gj · Evoxin
식별자 및 물리적 특성
| CAS No. | 57808-66-9 |
|---|---|
| 분자식 | C22H24ClN5O2 |
| 평균 분자량 | 425.9 g/mol |
| 단동위원소 질량 | 425.16185269 g/mol |
| SMILES | O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 |
| InChIKey | FGXWKSZFVQUSTL-UHFFFAOYSA-N |
| PubChem CID | 3151 |
| ChEMBL | CHEMBL219916 |
| ChEBI | CHEBI:31515 |
| EC No. | 260-968-7 |
| DTXSID | DTXSID1045116 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 67.9 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 30 |
| 형식 전하 | 0 |
| 복잡도 | 655 |
| 의약품 | Pharmaceuticals -> Used in SwitzerlandPharmaceuticals -> Listed in ZINC15 |
| LogP(분배 계수) | 2.43.45 |
| 용해도 | 9.25e-02 g/L50.4 [ug/mL] (The mean of the results at pH 7.4)DMSO: >10mg/mL |
| Human Drugs | Breast FeedingLactationMilk, HumanAntiemeticsDopamine AntagonistsGalactogoguesGastrointestinal Agents |
| Animal Drugs | Active Ingredients (domperidone) -> FDA Greenbook |
| 녹는점 | 242.5 °C240-244°C |
| Physical Description | Solid |
| Dissociation Constants | 7.9 |
| Collision Cross Section | 201.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]199.16 Ų [M+H]+ [CCS Type: TW |
| 밀도 | 1.2904 (rough estimate) |
| 굴절률 | 1.5400 (estimate) |
| 저장 조건 | Store at RT |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pKa 7.90 (Uncertain) |
| 색상 | 하얀색 |
| 용해도 | 물에 약간 용해됩니다. |
| Merck | 14,3418 |
| 안정성 | 안정적인. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 의약품(소분자) |
| InChI | 1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) |
| InChIKey | FGXWKSZFVQUSTL-UHFFFAOYSA-N |
| SMILES | C1(=O)N(C2CCN(CCCN3C(=O)NC4=CC=CC=C43)CC2)C2=CC=C(Cl)C=C2N1 |
화학적 성질
White or almost white powder.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.9% (1 of 108) of reports.WarningH361 (89.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 108 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| 기타 안전 정보 | IMAP assessments - 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-: Human health tier I assessment |
| Hazard Classes and Categories | Repr. 2 (89.8%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)DomperidoneDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | DE2275900 |
| 관세 코드 | 29333990 |
| 위험 문구(R) | 62-63 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36 |
| 기존화학 물질 | KE-05607 |
| 위험 등급 | Repr. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
A novel peripheral dopamine receptor antagonist that does not cross the blood-brain barrier; anti-emetic. Domperidone(Motilium) is a dopamine blocker and an antidopaminergic reagent.