기본 정보
- CAS
3485-62-9- 표준 SMILES
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]- InChIKey
GKEGFOKQMZHVOW-UHFFFAOYSA-M- 분자식
- C22H26BrNO3
- 평균 분자량
- 432.3 g/mol
- 단동위원소 질량
- 431.10961
개요
Clidinium bromide is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as an anti-arrhythmia drug, a parasympatholytic and an antispasmodic drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It is functionally related to a 3-quinuclidinol and a benzilic acid.
이름 및 식별자
- 우선 이름
- Clidinium Bromide
- IUPAC
- (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
- 현지명
- 클리디늄브로마이드
- 영어명
- Clidinium bromide
- 분자식
- C22H26BrNO3
- 분자량
- 432.35
이름 및 동의어
CLIDINIUM BROMIDE3485-62-9QuarzanBromuro de clidinioBromure de clidiniumClidinii bromidumRo 2-37733-Hydroxy-1-methylquinuclidinium bromide benzilateQuinuclidinol methylbromide, benzilateDTXSID702283591ZQW5JF1Z1-Methyl-3-(benziloyloxy)quinuclidinium bromide
이름 더 보기
클리디늄브로마이드ClidiniumRo-3773AV54315AV 54315AV-54315quarzanbromideClidinium Brimide
3-(Benziloyloxy)-1-methylquinuclidinium bromideNSC-7566863-(2,2-Diphenyl-2-hydroxyethanoyloxy)-quinuclidinium bromideRo-23773Ro-2-3773CHEBI:3744DTXCID7028351-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-, bromide
데이터베이스 식별자
- CAS
3485-62-9- PubChem CID
- 19004
- DTXSID
DTXSID7022835- ChEMBL
물성
구조 계산 물성
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 482
실험 및 물리화학적 성질
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Collision Cross Section183.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 240 · 240-241°C
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파 처리), 물(약간 용해됨)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- 주요 응용
- 법의학 및 독성학의약품(소분자)수의사
- InChI
- 1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H
- InChIKey
- WVDSMJSQJXGCNY-UHFFFAOYSA-N
- SMILES
- Br.C[N]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4
화학적 성질
White Crystalline Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - 1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydiphenylacetyl)oxy]-1-methyl-, bromide: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (95.3%)
안전 데이터
- wgk
- 3
- rtecs
- VD6125000
- ridadr
- 3249
- HS 번호
- 2933399090
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-20468
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
응용 분야
개요Clidinium is a gastrointestinal muscarinic receptor antagonist (Ki = 3 nM against [3H]quinuclidinyl benzilate binding in rat colonic enterocytes). Administration of clidinium, at a dose of 1 mg/kg, slows intestinal transit and induces constipation in mice. This clidinium-induced constipation induces serum hyperammonemia and decreases clonic, myoclonic, and tonic seizure thresholds in a murine pentylenetetrazole-induced epilepsy model.
용도Clidinium inhibits muscarinic action of acetylcholine on postganglionic parasympathetic effector regions. It is used for treating stomach ulcers.
일반 설명Clidinium bromide, 3-hydroxy-1-methylquinuclidinium bromide benzilate (Quarzan),is a white or nearly white, almost odorless, crystalline powderthat is optically inactive. It is soluble in water and alcohol butonly very slightly soluble in ether and benzene.
상·하류 제품 정보
상류 원료
공급사66 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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