CAS 53554-29-3 Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate (HCID 239049)

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Basic information

CAS: 53554-29-3
Standard SMILES: CCOC(=O)c1cnc(SC)[nH]c1=O
InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N
Molecular formula: C8H10N2O3S
Average molar mass: 214.24 g/mol
Monoisotopic mass: 214.04121318

Names & identifiers

Preferred name: Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
IUPAC: ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
English name: 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-carboxylate acid ethyl ester
Molecular formula: C8H10N2O3S
Molecular weight: 214.24

Names & synonyms

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

Show more names

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

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 14
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 136 · 136-144°C
Density: 1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.48 · 6.48±0.50(Predicted)
Appearance: White to off-white Solid
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 DataBase Reference: 53554 · 53554-29-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1,4-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.