Ethyl-4-chlor-2-methylthio-5-pyrimidincarboxylat

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester

HCID 80008CAS 5909-24-0

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cnc(SC)nc1Cl
InChIKey: SNNHLSHDDGJVDM-UHFFFAOYSA-N
Summenformel: C8H9ClN2O2S
Durchschnittliche Molmasse: 232,69 g/mol
Monoisotopische Masse: 232,00732621

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
IUPAC: ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
Lokaler Name: Ethyl-4-chlor-2-methylthio-5-pyrimidincarboxylat
Englischer Name: Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate
Summenformel: C8H9ClN2O2S
Molmasse: 232.69

Namen und Synonyme

4-Chloro-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Esterethyl 4-chloro-MPCRefChem:1387575909-24-0ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthio-5-pyrimidinecarboxylateethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthiopyrimidine-5-carboxylate4-Chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl esterC8H9ClN2O2Sethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate2-methylthio-4-chloro-5-ethoxycarbonylpyrimidine

Weitere Namen anzeigen

4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidineethyl 4-chloro-2-methylthio-5-pyrimidine-carboxylNSC 123534SIEHE AV22429BUTTPARK 45\03-53Avanafil Impurity 69Ethyl4-chloro-2-met...thio-5-pyrimidinecarboxyL

MFCD000060854-Chloro-5-carbethoxy-2-methylthiopyrimidine5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester3EZY6B6CLY4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl esterethyl 4-chloro-2-methylthio-5-pyrimidine carboxylateGEO-01330Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate

Datenbank-Bezeichner

CAS: 5909-24-0
PubChem CID: 80008
DTXSID: DTXSID20207832
UNII: 3EZY6B6CLY
EC Number: 227-619-0
Nikkaji: J124.092G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 77,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 206

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-63 °C (lit.)
Siedepunkt: 132 °C/0.4mmHg · 132°C/0.4mmHg(lit.)
Dichte: 1.37 · 1.37±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, Ethyl Acetate
pka: -2.19 · -2.19±0.29(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to light yellow to beige
InChI: InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
InChIKey: SNNHLSHDDGJVDM-UHFFFAOYSA-N
SMILES: C1(SC)=NC=C(C(OCC)=O)C(Cl)=N1
CAS Datenbank: 5909 · 5909-24-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.

Danger

H315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24274

Hazard Classes and CategoriesSkin Irrit. 2 (98.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, KEEP COLD
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenEthyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate was used in the synthesis of pyrimidinopyridones, potential inhibitors of the FMS tyrosine kinase.