Ethyl 2,4-dimethylthiazole-5-carboxylate

HCID 603810

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Grundinformationen

CAS: 7210-77-7
Standard-SMILES: CCOC(=O)c1sc(C)nc1C
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
Summenformel: C8H11NO2S
Durchschnittliche Molmasse: 185,25 g/mol
Monoisotopische Masse: 185,05104959

Namen und Bezeichner

Bevorzugter Name: Ethyl 2,4-dimethylthiazole-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
Englischer Name: Ethyl 2,4-dimethylthiazole-5-carboxylate
Summenformel: C8H11NO2S
Molmasse: 185.24

Namen und Synonyme

ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-7Ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylateMFCD000528745-Thiazolecarboxylic acid, 2,4-dimethyl-, ethyl esterethyl-2,4-dimethyl-Thiazole-5-CarboxylateAKOS002350028PD021458TS-02581EN300-64325Ethyl 2,4-dimethylthiazole-5-carboxylate, 97%Z48850645

Weitere Namen anzeigen

ST5197455AURORA 13796ZINC00120231ETHYL 2,4-DIMEBUTTPARK 75\12-25RARECHEM AL BI 1354Febuxostat related Compound 3Ethyl 2,4-dimethyl-5-thiazolecarboxylateETHYL 2,4-DIMETHYL-THIAZOL-5-YL-CARBOXYLATE

BB 02381532,4-Dimethyl-thiazole-5-carboxylic acid ethyl esterSCHEMBL2498385ethyl 2,4-dimethylthiazole-5-DTXSID70345334ALBB-027645SBB059582STK417951

Datenbank-Bezeichner

CAS: 7210-77-7
PubChem CID: 603810
DTXSID: DTXSID70345334
EC Number: 156-394-0
Nikkaji: J40.171D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 67,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 46 · 46-50 °C
Siedepunkt: 254.3 · 254.3±20.0 °C(Predicted)
Dichte: 1.164 · 1.164±0.06 g/cm3(Predicted)
Flammpunkt: 110 ℃ · >110℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 20 mg/ml; Ethanol: 50 mg/ml; Ethanol:PBS (pH 7.2) (1:10): 0.1 mg/ml
Aggregatzustand: A crystalline solid
pka: 2.29 · 2.29±0.10(Predicted)
Farbe: Off-white to light brown
InChI: 1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1sc(C)nc1C
CAS Datenbank: 7210 · 7210-77-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Beschreibungethyl-2,4-dimethyl-Thiazole-5-carboxylate is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.