2,4'-디브로모아세토페논
4-Bromophenacyl bromide
기본 정보
- CAS
99-73-0- 표준 SMILES
O=C(CBr)c1ccc(Br)cc1- InChIKey
FKJSFKCZZIXQIP-UHFFFAOYSA-N- 분자식
- C8H6Br2O
- 평균 분자량
- 277.94 g/mol
- 단동위원소 질량
- 275.87854
개요
phospholipidase A(2) inhibitor; structure
이름 및 식별자
- 우선 이름
- 4-Bromophenacyl bromide
- IUPAC
- 2-bromo-1-(4-bromophenyl)ethanone
- 현지명
- 2,4'-디브로모아세토페논
- 영어명
- 2,4'-Dibromoacetophenone
- 분자식
- C8H6Br2O
- 분자량
- 277.94
이름 및 동의어
2,4'-Dibromoacetophenone99-73-04-Bromophenacyl bromidep-Bromophenacyl bromideEthanone, 2-bromo-1-(4-bromophenyl)-bromophenacylbromideParabromophenacyl bromidePBPAB2,4-dibromoacetophenonealpha-para-dibromoacetophenonePN0FRW1G4ZDTXSID4059201
이름 더 보기
2,4'-디브로모아세토페논PBPBp-bromophenacyl-8AKOS BBS-00000865GSK-3β Inhibitor VII
NSC-6224RefChem:858009DTXCID4049111202-783-6bromophenacyl bromide2-Bromo-1-(4-bromophenyl)ethanone2-bromo-1-(4-bromophenyl)ethan-1-one2-bromo-1-(4-bromophenyl)-ethanone
데이터베이스 식별자
- CAS
99-73-0- PubChem CID
- 7454
- DTXSID
DTXSID4059201- ChEMBL
CHEMBL142826- UNII
- PN0FRW1G4Z
- EC Number
- 202-783-6
- Nikkaji
- J3.227A
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physical DescriptionSolid; [Merck Index] Off-white crystalline powder with a pungent odor; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 108 · 108-110 °C(lit.)
- 끓는 점
- 1415 °C/760mm · 1415°C/760mm
- 밀도
- 1.7855 · 1.7855 (rough estimate)
- 굴절률
- 1.556 · 1.5560 (estimate)
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 5 mg/ml; · DMF: 5 mg/ml; DMSO: 2 mg/ml; Ethanol: 1 mg/ml; PBS (pH 7.2): insol
- 물리적 상태
- 결정질 고체
- 색상
- 약간 노란색~베이지색
- 수용성
- 디메틸설폭사이드(5mg/ml), 메탄올(20mg/ml), 톨루엔 및 에탄올에 용해됩니다. 물에 불용성.
- Merck
- 14 · 14,1427
- BRN
- 607604 · 607604
- 안정성
- 안정적인. 강염기, 강환원제, 강산화제와 호환되지 않습니다.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Ethanone, 2-bromo-1-(4-bromophenyl)-
2,4'-Dibromoacetophenone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See alpha-Chloroacetophenone.
Hazard Classes and CategoriesSkin Corr. 1C (100%)
독성 정보
Adverse EffectsDermatotoxin - Skin burns.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AM6950000
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29147090
- risk_code
- 34
- hazard_code
- C
- safety_code
- 26-36/37/39-45
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Miscellaneous agents found useful in the symptomatic treatment of diarrhea. They have no effect on the agent(s) that cause diarrhea, but merely alleviate the condition.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
용도 및 제조
UsesUsed to identify carboxylic acids; [Merck Index] Phospholipidase A(2) inhibitor. [ChemIDplus]
General Manufacturing InformationEthanone, 2-bromo-1-(4-bromophenyl)-: ACTIVE
응용 분야
용도2,4'-Dibromoacetophenone is used as a reagent for analysis of fatty acids by HPLC as 4-bromophenacyl esters, for use in the protection of phenols and carboxylic acids. It undergoes condensation reactions with aldehydes in the presence of SnCl2 or SmI3 to afford α,β-unsaturated ketones. It is also useful in the esterification of carboxylic acids.
일반 설명A phenyl α-bromomethyl ketone compound that acts as a cell-permeable, and non-ATP competitive inhibitor of GSK-3β (IC50 = 0.5 μM). This reactive alkylating agent is selective towards GSK-3β and does not affect PKA activity even at concentrations as high as 100 μM.
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