기본 정보
- CAS
1026075-53-5- 표준 SMILES
CC(C)(C)NC[C@@H](COc1nsnc1N1CCOCC1)OC(=O)/C=C\C(=O)O- InChIKey
MGIAXRFZDNBKRF-RXNFCKPNSA-N- 분자식
- C17H26N4O6S
- 평균 분자량
- 414.5 g/mol
- 단동위원소 질량
- 414.15730574
이름 및 식별자
- 우선 이름
- Timolol maleate ester
- IUPAC
- (Z)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
- 영어명
- TiMolol IMpurity E
- 분자식
- C17H26N4O6S
- 분자량
- 414.48
이름 및 동의어
Timolol maleate ester1026075-53-5UNII-J2V3WF497EJ2V3WF497ETimolol maleate specified impurity E [EP]TIMOLOL MALEATE IMPURITY E [EP IMPURITY](2Z)-4-((1S)-1-(((1,1-Dimethylethyl)amino)methyl)-2-((4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl)oxy)ethoxy)-4-oxobut-2-enoic acid2-Butenedioic acid (2Z)-, 1-((1S)-1-(((1,1-dimethylethyl)amino)methyl)-2-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)ethyl) esterTIMOLOL MALEATE IMPURITY E (EP IMPURITY)2-Butenedioic acid (2Z)-, 1-[(1S)-1-[[(1,1-dimethylethyl)amino]methyl]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]ethyl] esterRefChem:203303Timolol maleate specified impurity E
이름 더 보기
Timolol EP Impurity ETimolol EP Impurity E/ Timolol Related Compound ETimolol EP Impurity E (Timolol USP Related Compound E (Free Form))(S)-3-(tert-Butylamino)-1-(4-morpholino-1,2,5-thiadiazol-3-yloxy)propan-2-yl hydrogen maleate(2Z)-4-[(1S)-1-[[(1,1-Dimethylethyl)-amino]methyl]-2-[[4-(morpholin-4-yl)-1,2,5-thia-diazol-3-yl]oxy(2Z)-4-[(1S)-1-[[(1,1-Dimethylethyl)amino]methyl]-2-[[4-(morpholin-4-yl)-1,2,5- thiadiazol-3-yl]oxy]ethoxy]-4-oxobut-2-enoic Acid
Timolol Impurity E(S,Z)-4-((1-(tert-Butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)propan-2-yl)oxy)-4-oxobut-2-enoic acid(Z)-4-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-4-oxobut-2-enoic acidTimolol Maleate EP Impurity Eorb3181532SCHEMBL4434481G90119F568236
데이터베이스 식별자
- CAS
1026075-53-5- PubChem CID
- 10112466
- UNII
- J2V3WF497E
- EC Number
- 964-089-6
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 151 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 11
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 550
물리화학적 성질
- 끓는 점
- 618.1 · 618.1±55.0 °C(Predicted)
- 밀도
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 2.31 · 2.31±0.25(Predicted)
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C17H26N4O6S/c1-17(2,3)18-10-12(27-14(24)5-4-13(22)23)11-26-16-15(19-28-20-16)21-6-8-25-9-7-21/h4-5,12,18H,6-11H2,1-3H3,(H,22,23)/b5-4-/t12-/m0/s1
- InChIKey
- MGIAXRFZDNBKRF-RXNFCKPNSA-N
- SMILES
- [s]1nc(c(n1)OC[C@@H](OC(=O)\C=C/C(=O)O)CNC(C)(C)C)N2CCOCC2
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도1-[(1S)-1-[[(1,1-Dimethylethyl)amino]methyl]-2-[[4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl]oxy]ethyl] Ester (2Z)-2-Butenedioic Acid (Timolol EP Impurity E; Timolol BP Impurity E; Timolol USP Related Compound E) is an impurity of Timolol (T4437005), an adrenergic blocking agent (1); antiarrhythmic (class II); antianginal; antiglaucoma (2) and antihypertensive (3) agent.
공급사44 곳
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