기본 정보
- CAS
4156-16-5- 표준 SMILES
CC[n+]1ccc(-c2cccc(S(=O)(=O)[O-])c2)o1- InChIKey
MWOOKDULMBMMPN-UHFFFAOYSA-N- 분자식
- C11H11NO4S
- 평균 분자량
- 253.28 g/mol
- 단동위원소 질량
- 253.04087883
개요
reagent for rapid modification of carboxyl groups in proteins; structure
이름 및 식별자
- 우선 이름
- Woodward's reagent K
- IUPAC
- 3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonate
- 현지명
- 2-에틸-5-페닐이속사졸륨-3'-술포네이트
- 영어명
- 2-Ethyl-5-phenylisoxazolium-3'-sulfonate
- 분자식
- C11H11NO4S
- 분자량
- 253.27
이름 및 동의어
4156-16-5Woodward's Reagent KN-ETHYL-5-PHENYLISOXAZOLIUM-3'-SULFONATE3BN309R76HNSC-82643DTXSID801944112-Ethyl-5-(3-sulfophenyl)isoxazolium, hydroxide, inn er saltreagent K, Woodward'sRefChem:163316DTXCID90116902223-988-72-Ethyl-5-phenylisoxazolium-3'-sulfonate
이름 더 보기
2-에틸-5-페닐이속사졸륨-3'-술포네이트-sulfonateWOODWARDS REAGENT KNEPISWOODWARD'S REAGWoodward's reagent K 95%N-Ethyl-5-phenylisoxazolium-3'2-Ethyl-5-phenylisoxazolium-3-sulfonate2-Ethyl-5-phenylisooxazoliuM-3-sulfonate
2-Ethyl-5-phenylisoxazolium-3-sulfonate3-(2-ethyl-1,2-oxazol-2-ium-5-yl)benzenesulfonateMFCD00012128UNII-3BN309R76H3-(2-Ethyl-2H-isoxazol-1-ium-5-yl)benzenesulfonateNEPISEINECS 223-988-72-Ethyl-5-(3-sulfophenyl)isoxazolium inner salt
데이터베이스 식별자
- CAS
4156-16-5
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 82.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 338
물리화학적 성질
- 녹는점
- 216 · 216-219 °C (dec.)
- 밀도
- 1.3854 · 1.3854 (rough estimate)
- 굴절률
- 1.479 · 1.4790 (estimate)
- 저장 조건
- Store at RT.
- 용해도
- 2 · insol MeCN, MeNO2, DMF, CH2Cl2; sol H2O.
- Merck
- 10050 · 10050
- BRN
- 4149224 · 4149224
- 주요 응용
- 펩타이드 합성
- InChI
- 1S/C11H11NO4S/c1-2-12-7-6-11(16-12)9-4-3-5-10(8-9)17(13,14)15/h3-8H,2H2,1H3
- InChIKey
- MWOOKDULMBMMPN-UHFFFAOYSA-N
- SMILES
- CC[n+]1ccc(o1)-c2cccc(c2)S([O-])(=O)=O
화학적 성질
white to off-white crystalline powder
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationIsoxazolium, 2-ethyl-5-(3-sulfophenyl)-, inner salt: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
응용 분야
용도Peptide-bond former.
공급사36 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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