기본 정보
- CAS
173532-15-5- 표준 SMILES
CC(=O)N1CCN=C1Nc1c(Cl)ccc2nsnc12- InChIKey
NBGDKTHDTLEUQJ-UHFFFAOYSA-N- 분자식
- C11H10ClN5OS
- 평균 분자량
- 295.75 g/mol
- 단동위원소 질량
- 295.0294588
이름 및 식별자
- 우선 이름
- 1-[2-[(5-Chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
- IUPAC
- 1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
- 영어명
- TIZANIDINE RELATED COMPOUND B (50 MG) (N-ACETYLTIZANIDINE)
- 분자식
- C11H10ClN5OS
- 분자량
- 295.75
이름 및 동의어
1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydro-1H-imidazol-1-yl]Ethanone1-(2-((5-Chloro-2,1,3-benzothiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethanone1-(2-((5-chloro-2,1,3-benzothiadiazol-4-yl)amino)-4,5-dihydroimidazol-1-yl)ethanoneRefChem:420860605-682-9N-Acetyltizanidine173532-15-5N-Acetyl tizanidineTizanidine impurity 201H24A2KGEE1-(2-((5-Chlorobenzo[c][1,2,5]thiadiazol-4-yl)amino)-4,5-dihydro-1H-imidazol-1-yl)ethan-1-one
이름 더 보기
Tizanidine USP RC BTizanidin Related Compound BTizanidine USP Related Compound BTizanidine USP Related Compound B (N-Acetyltizanidine)TIZANIDINE RELATED COMPOUND B (50 MG) (N-ACETYLTIZANIDINE)Tizanidine Related Compound B (N-acetyltizanidine) (1667924)1-Acetyl-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-4,5-dihydro-1H-imidazol-2-amine1-[2-[(6-chloro-2,1,3-benzothiadiazol-7-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 98.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 407
물리화학적 성질
- 끓는 점
- 431.3 · 431.3±55.0 °C(Predicted)
- 밀도
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-30°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 0.95 · 0.95±0.20(Predicted)
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)
- InChIKey
- NBGDKTHDTLEUQJ-UHFFFAOYSA-N
- SMILES
- [s]1nc2c(n1)ccc(c2NC3=NCCN3C(=O)C)Cl
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: 1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,5-dihydroimidazol-1-yl]ethanone (EC: 605-682-9)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2934990002
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도N-Acetyl Tizanidine, is a derivative of Tizanidine (T449500), an α2-adrenergic agonist, a centrally active myotonolytic, and a muscle relaxant (skeletal).
공급사43 곳
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