5-브로모-2-(메틸티오)피리미딘-4-카르복시산

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid

HCID 291786CAS 50593-92-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSc1ncc(Br)c(C(=O)O)n1
InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N
분자식: C6H5BrN2O2S
평균 분자량: 249.09 g/mol
단동위원소 질량: 247.9255105

이름 및 식별자

우선 이름: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
IUPAC: 5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
현지명: 5-브로모-2-(메틸티오)피리미딘-4-카르복시산
영어명: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid
분자식: C6H5BrN2O2S
분자량: 249.09

이름 및 동의어

5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acidRefChem:533070626-230-750593-92-55-bromo-2-(methylsulfanyl)pyrimidine-4-carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylic acidMFCD002388665-Bromo-2-methylsulfanyl-pyrimidine-4-carboxylic acid5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid5-Bromo-2-(methylthio)pyrimidine-4-carboxylicacid5-Bromo-2-(methylthio)-pyrimidine-4-carboxylic acid4-pyrimidinecarboxylic acid, 5-bromo-2-(methylthio)-

이름 더 보기

5-브로모-2-(메틸티오)피리미딘-4-카르복시산5-Bromo-2-(Methylsulfanyl)-4-P5-BROMO-2-(METHYLTHIO)PYRIMIDINE-4-CARB&5-Bromo-2-(methylthio)pyrimidine-carboxylic acid5-Bromo-2-(methylthio)-pyrimidin-4-carboxylic acid5-Bromo-2-(Methylthio)-4-pyrimidine carboxylic acid5-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylicaci

NSC1573185-Bromo-2-(methylsulfanyl)-4-pyrimidine-carboxylic acidMaybridge4_003348SCHEMBL13252255-Bromo-2-(methylsulphanyl)pyrimidine-4-carboxylic acidSCHEMBL29428717DTXSID80303203YJEWVVYJOJJLBP-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 50593-92-5
PubChem CID: 291786
DTXSID: DTXSID80303203
EC Number: 626-230-7
Nikkaji: J1.894.839G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 88.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 181

물리화학적 성질

녹는점: 158 · 158-162 °C (dec.)
끓는 점: 414.5 · 414.5±30.0 °C(Predicted)
밀도: 1.91 · 1.91±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 1.31 · 1.31±0.10(Predicted)
InChI: InChI=1S/C6H5BrN2O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,1H3,(H,10,11)
InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(Br)C(C(O)=O)=N1

화학적 성질

White to yellow to light brown solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29335990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-36/37-28
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid serves as a precursor for synthesizing pyrimidine-4-carbohydrazide via reaction with hydrazine hydrate in ethanol under reflux, and for producing intermediates bearing a methyl sulfide group[5-6].