5-Bromopyrimidine
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기본 정보
- CAS
4595-59-9- 표준 SMILES
Brc1cncnc1- InChIKey
GYCPLYCTMDTEPU-UHFFFAOYSA-N- 분자식
- C4H3BrN2
- 평균 분자량
- 158.98 g/mol
- 단동위원소 질량
- 157.94796
개요
a radiosensitizing agent
이름 및 식별자
- 우선 이름
- 5-Bromopyrimidine
- IUPAC
- 5-bromopyrimidine
- 영어명
- 5-Bromopyrimidine
- 분자식
- C4H3BrN2
- 분자량
- 158.98
이름 및 동의어
5-Bromopyrimidine4595-59-9Pyrimidine, 5-bromo-5-BrPy compound5Z9X6MAT38DTXSID4063531RefChem:102211DTXCID6040458224-992-1MFCD000061175-bromo pyrimidine5-bromo-pyrimidine
이름 더 보기
5-bromo-pyrimidin5-pyriMidine5-Brompyrimidin5-Bromo-1,3-diazinePYRIMIDINE, 2-BROMO-5-Bromopyrimidine,98%5-Bromopyrimidine >5-BROMOPYRIMIDINE 0.98
5-bromanylpyrimidineEINECS 224-992-1CHEMBL3423442STR00327HY-W008017PS-3029SY004103EN300-29556
데이터베이스 식별자
- CAS
4595-59-9- PubChem CID
- 78344
- DTXSID
DTXSID4063531- ChEMBL
CHEMBL3423442- UNII
- 5Z9X6MAT38
- EC Number
- 224-992-1
- Nikkaji
- J236.494H
물성
구조 계산 물성보충 중
- XLogP
- 0.7
- 극성 표면적
- 25.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 51.7
실험 및 물리화학적 성질
LogP0.66
Physical DescriptionDry Powder
물리화학적 성질
- 녹는점
- 67 · 67-73 °C (lit.)
- 끓는 점
- 168 °C · 168°C(lit.)
- 밀도
- 1.6448 · 1.6448 (rough estimate)
- 굴절률
- 1.526 · 1.5260 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름에 용해됩니다.
- 물리적 상태
- 결정질 분말 또는 덩어리
- 산도 계수 (pKa)
- 1.4 · 1.40±0.10(Predicted)
- 색상
- 노란색에서 베이지색 갈색
- BRN
- 107326 · 107326
- InChI
- InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
- InChIKey
- GYCPLYCTMDTEPU-UHFFFAOYSA-N
- SMILES
- C1=NC=C(Br)C=N1
- NIST
- 5 · Pyrimidine, 5-bromo-(4595-59-9)
- EPA
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (57.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 91 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Pyrimidine, 5-bromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyrimidine, 5-bromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Pyrimidine, 5-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (57.1%)
CSL Reaction Information
CSL00135
ACETONE + 5-BROMOPYRIMIDINE + SULFURIC ACID + PERACETIC ACID
Upon drying the powder product was being scraped from a sintered glass funnel to complete the neutralization of the hemiacid salt when an explosion occurred. Subsequent testing determined that the peroxide dimer of acetone was the most likely cause of the explosion. This material is reported to be both shock and friction sensitive and known to sublime at room temperature.
Explosive
ACS Safety Letters
7/8/18
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29335990
화학 및 산업
용도 및 제조
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Pyrimidine, 5-bromo-: ACTIVE
응용 분야
개요5-Bromopyrimidine is an important structural unit in organic compounds, featuring a bromine functional group on its pyrimidine ring which serves as the active moiety enabling participation in diverse chemical reactions. Through acid-catalysed electrophilic alkylation of aromatic compounds with 5-bromopyrimidine, followed by oxidative rearrangement to form the dihydropyrimidine ring. Subsequent Sonogashira cross-coupling enables the preparation of 4-aryl-5-pyrimidylacetylene derivatives, which possess medicinal value.
용도5-Bromopyrimidine was used in the synthesis of N-heteroaryl substituted 9-arylcarbazolyl derivatives via palladium-catalyzed aerobic and ligand-free Suzuki reaction, (5-(phenylethynyl)pyrimidine) via microwave assisted organic synthesis (MAOS) Sonogashira protocol.
일반 설명Rapid nucleophilic displacement reactions of 5-bromopyrimidine with nucleophiles under microwave irradiation has been studied. 5-Bromopyrimidine undergoes direct metallation with lithuium diisopropylamide to yield 4-lithio-5-bromopyrimidine.
제조 방법
5-Bromopyrimidine is prepared by reacting dibromodifuranone with formamide in the presence of B2O2 catalyst at 180-185°C to obtain the product.
상·하류 제품 정보
상류 원료
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610건
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