Ethyl 2,4-dimethylthiazole-5-carboxylate

ST5197455 · AURORA 13796 · ZINC00120231 · ETHYL 2,4-DIME · BUTTPARK 75\12-25 · RARECHEM AL BI 1354 · Febuxostat related Compound 3 · Ethyl 2,4-dimethyl-5-thiazolecarboxylate

https://huagongshe.com/de/chemical/603810

Molekülstruktur von Ethyl 2,4-dimethylthiazole-5-carboxylate

Identifikatoren & physikalische Daten

CAS No.	7210-77-7
Summenformel	C8H11NO2S
Durchschnittliche Molmasse	185,25 g/mol
Monoisotopische Masse	185,05104959 g/mol
SMILES	CCOC(=O)c1sc(C)nc1C
InChIKey	BXOIIRQIGYJTTB-UHFFFAOYSA-N
PubChem CID	603810
EC No.	156-394-0
DTXSID	DTXSID70345334

Chemische & physikalische Eigenschaften

XLogP	2,3
Polarare Oberfläche (TPSA)	67,4
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	3
Schwere Atome	12
Formalladung	0
Komplexität	174
Schmelzpunkt	46-50 °C
Siedepunkt	254.3±20.0 °C(Predicted)
Dichte	1.164±0.06 g/cm3(Predicted)
Flammpunkt	>110℃
Lagerbedingungen	Sealed in dry,Room Temperature
Löslichkeit	DMF: 30 mg/mlDMSO: 20 mg/mlEthanol: 50 mg/mlEthanol:PBS (pH 7.2) (1:10): 0.1 mg/ml
Aggregatzustand	A crystalline solid
pKa (Säurekonstante)	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	7210-77-7(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29341000
R-Sätze (R)	36/37/38
Sicherheitshinweise (S)	24/25
Gefahrenklasse	IRRITANT
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Beschreibung

ethyl-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.