Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
Grundinformationen
- CAS
53554-29-3- Standard-SMILES
CCOC(=O)c1cnc(SC)[nH]c1=O- InChIKey
HDIWKNXVBQPJCO-UHFFFAOYSA-N- Summenformel
- C8H10N2O3S
- Durchschnittliche Molmasse
- 214,24 g/mol
- Monoisotopische Masse
- 214,04121318
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
- IUPAC
- ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
- Englischer Name
- 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-carboxylate acid ethyl ester
- Summenformel
- C8H10N2O3S
- Molmasse
- 214.24
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
53554-29-3- PubChem CID
- 239049
- DTXSID
DTXSID80286103- EC Number
- 633-406-7
- Nikkaji
- J1.499.966C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 93,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 323
Physikochemische Eigenschaften
- Schmelzpunkt
- 136 · 136-144°C
- Dichte
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- 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 Datenbank
- 53554 · 53554-29-3(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30931
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- hs_code
- 2933599590
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemie und Industrie
Anwendungen
Verwenden1,4-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.
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