4-ヒドロキシ-2-メチルチオ-5-ピリミジンカルボン酸エチル

Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate

HCID 239049

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53554-29-3
標準SMILES: CCOC(=O)c1cnc(SC)[nH]c1=O
InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N
分子式: C8H10N2O3S
平均分子量: 214.24 g/mol
単同位体質量: 214.04121318

名称と識別子

優先名称: Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
IUPAC: ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
現地名: 4-ヒドロキシ-2-メチルチオ-5-ピリミジンカルボン酸エチル
英語名: 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-carboxylate acid ethyl ester
分子式: C8H10N2O3S
分子量: 214.24

名称と別名

ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylateRefChem:595430633-406-753554-29-3ethyl 4-hydroxy-2-(methylthio)pyrimidine-5-carboxylateEthyl 2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylate1,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE-CARBOXYLATE ACID ETHYL ESTEREthyl 4-Hydroxy-2-Methylthio-5-Pyrimidinecarboxylate1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylic acid ethyl esterethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylateethyl 1,4-dihydro-2-(methylthio)-4-oxopyrimidine-5-carboxylateMFCD03002357

名称をさらに表示

4-ヒドロキシ-2-メチルチオ-5-ピリミジンカルボン酸エチル1,4-ジヒドロ-2-(メチルチオ)-4-オキソ-5-ピリミジンカルボン酸エチルエステル4-ヒドロキシ-2-(メチルチオ)ピリミジン-5-カルボン酸エチル4-ヒドロキシ-2-(メチルスルファニル)ピリミジン-5-カルボン酸エチル4-Hydroxy-2-Methylsulfanyl-pyriMidine-5-carboxylic acid ethyl esterBUTTPARKAvafilImpurity32BUTTPARK 21\07-73RSYY(Apremilast)-4Avanafil Impurity 861,4-Dihydro-2-(methylthio)-4-oxo-51,4-DHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-4-hydroxy-2-methylthiopyrimidine-5-ethyl formate

ethyl 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylate1,4-Dihydro-2-(Methylthio)-4-Oxo-5-Pyrimidine-Carboxylic Acid Ethyl EsterNSC 43816GS-5926ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylateEthyl 1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylate4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl esterethyl 2-methylthio-4-oxo-3-hydropyrimidine-5-carboxylate

データベース識別子

CAS: 53554-29-3
PubChem CID: 239049
DTXSID: DTXSID80286103
EC Number: 633-406-7
Nikkaji: J1.499.966C

物性

構造計算による物性

XLogP: 0.6
極性表面積: 93.1 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: 4
重原子数: 14
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 136 · 136-144°C
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6.48 · 6.48±0.50(Predicted)
InChI: InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N
SMILES: C1(SC)NC(=O)C(C(OCC)=O)=CN=1
CAS データベース: 53554 · 53554-29-3(CAS DataBase Reference)

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30931

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2933599590
hazard_code: Xi
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用1,4-Dihydro-2-methylmercapto-4-oxo-5-pyrimidinecarboxylic acid ethyl ester can be used as several synthetic intermediates and pharmaceutical intermediates, mainly used in laboratory research and development process and pharmaceutical and chemical production process.