5-ブロモ-2-(メチルチオ)ピリミジン-4-カルボン酸

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

HCID 291786

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 50593-92-5
標準SMILES: CSc1ncc(Br)c(C(=O)O)n1
InChIKey: YJEWVVYJOJJLBP-UHFFFAOYSA-N
分子式: C6H5BrN2O2S
平均分子量: 249.09 g/mol
単同位体質量: 247.9255105

名称と識別子

優先名称: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic Acid
IUPAC: 5-bromo-2-methylsulfanylpyrimidine-4-carboxylic acid
現地名: 5-ブロモ-2-(メチルチオ)ピリミジン-4-カルボン酸
英語名: 5-Bromo-2-(methylthio)pyrimidine-4-carboxylic acid
分子式: C6H5BrN2O2S
分子量: 249.09

名称と別名

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)-

名称をさらに表示

5-ブロモ-2-(メチルチオ)ピリミジン-4-カルボン酸5-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.6
極性表面積: 88.4 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 158 · 158-162 °C (dec.)
沸点: 414.5 · 414.5±30.0 °C(Predicted)
比重(密度): 1.91 · 1.91±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
酸解離定数(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
CAS データベース: 50593 · 50593-92-5(CAS DataBase Reference)

化学的性質

化学的特性White to yellow to light brown solid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-36/37-28
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用5-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].