기본 정보
- CAS
113826-44-1- 표준 SMILES
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O.O.O- InChIKey
OMYIZCZQILAOGB-BYLXUVCXSA-N- 분자식
- C25H31N9O10S2
- 평균 분자량
- 681.7 g/mol
- 단동위원소 질량
- 681.16353019
이름 및 식별자
- 우선 이름
- Cefoperazone Dihydrate
- IUPAC
- (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
- 영어명
- Cefoperazone dihydrate
- 분자식
- C25H29N9O9S2
- 분자량
- 663.68
이름 및 동의어
Cefoperazone dihydrate113826-44-1DTXSID70423565RefChem:124237DTXCID30374403663-513-4Cefoperazone (dihydrate)P4ABU378WM(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate(6R,7R)-7-((R)-2-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-(4-hydroxyphenyl)acetamido)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid dihydrate(6R,7R)-7-[(R)-2-(4-Ethyl-2,3-dioxo-1-piperazinecarboxamido)-2-(4-hydroxyphenyl)acetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, dihydrate, (6R-(6alpha,7beta(R*)))-
이름 더 보기
Obeticholic Acid Impurity 53
물성
구조 계산 물성
- 극성 표면적
- 273 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 1,250
물리화학적 성질
- 저장 조건
- 2 · 2-8°C
- 주요 응용
- 법의학 및 독성학의약품(소분자)
- InChIKey
- OMYIZCZQILAOGB-BYLXUVCXSA-N
- SMILES
- O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c5ccc(O)cc5)C(=O)C1=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Sens. 1 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2941906000
- risk_code
- 42/43
- hazard_code
- Xn
- safety_code
- 22-36/37-45
- Hazard Classifications
- Resp. Sens. 1Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Cefoperazone dihydrate (CAS# 113826-44-1) is the hydrated form of Cefoperazone acid (C242903), an antimicrobial β-lactamase inhibitor.
공급사7 곳
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