5-Bromopyrimidine (HCID 78344)

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-5Z9X6MAT38DTXSID40635315-BrPy compoundRefChem: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 물성

XLogP: 0.7
극성 표면적: 25.8 Å²
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

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: 5 · Pyrimidine, 5-bromo- (4595-59-9)

화학적 성질

yellow solid crystalline, insoluble in water, soluble in organic solvents such as benzene and toluene.

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

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 · 6건

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
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT, KEEP COLD
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Pyrimidine, 5-bromo-: ACTIVE

응용 분야 · 3건

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

디하이드로퓨란(2,3-)4-Hydroxy-2,5-dimethyl-3(2H)furanone

하류 제품

5-HYDROXYPYRIMIDINE 5-Pyrimidinecarboxylic acid 5-Pyrimidinylboronic acid Pyrimidine-5-carboxaldehyde 5-Hydroxypyrimidine ETHYL 5-PYRIMIDINECARBOXYLATE 98 3-피리미딘-5-YL-벤조산 METHYL PYRIMIDINE-5-CARBOXYLATE Pyrimidine, 5-bromo-4-methyl- (7CI,8CI,9CI)5-CYANOPYRIMIDINE FE나RIM올

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

苏州凯达生物医药技术有限公司0512-65856968 · [email protected]

山东德信精细化工有限公司18553366272

연결된 노트

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5-Bromopyrimidine

기본 정보

개요