Ethyl 2-aminothiazole-4-carboxylate

HCID 73216CAS 5398-36-7

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Grundinformationen

Standard-SMILES: CCOC(=O)c1csc(N)n1
InChIKey: XHFUVBWCMLLKOZ-UHFFFAOYSA-N
Summenformel: C6H8N2O2S
Durchschnittliche Molmasse: 172,21 g/mol
Monoisotopische Masse: 172,0306485

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-aminothiazole-4-carboxylate
IUPAC: ethyl 2-amino-1,3-thiazole-4-carboxylate
Englischer Name: Ethyl 2-amino-1,3-thiazole-4-carboxylate
Summenformel: C6H8N2O2S
Molmasse: 172.2

Namen und Synonyme

Ethyl 2-aminothiazole-4-carboxylateethyl 2-amino-1,3-thiazole-4-carboxylateRefChem:594217Ethyl 2amino4thiazolecarboxylateEthyl 2amino1,3thiazole4carboxylate4Thiazolecarboxylic acid, 2amino, ethyl ester611-074-45398-36-7Ethyl 2-amino-4-thiazolecarboxylate2-Amino-thiazole-4-carboxylic acid ethyl esterMFCD006190794-Thiazolecarboxylic acid, 2-amino-, ethyl ester

Weitere Namen anzeigen

2-aminothiazole-4-carboxylateETHYL-2-AMINO-1,3-THIOZOLE-4-CARBOXYLATEAKOS BB-9218TOSLAB 14869BUTTPARK 33\04-57TIMTEC-BB SBB000178Ethyl 2-amino-1,3-thAclatoniumIntermediate

2-amino-4-ethoxycarbonylthiazole2-aminothiazole-4-carboxylic acid ethyl esterNSC4464NSC-44642-AMINO-4-THIAZOLECARBOXYLIC ACID ETHYL ESTERNSC-435472-Amino-4-(ethoxycarbonyl)-1,3-thiazoleF0060-0149

Datenbank-Bezeichner

CAS: 5398-36-7
PubChem CID: 73216
DTXSID: DTXSID60202285
ChEMBL: CHEMBL1620353
UNII: P5Q9ELY6B7
EC Number: 611-074-4
Nikkaji: J277.248E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 93,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Thiazoles

Physical DescriptionPale yellow powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 177 °C · 177 °C
Siedepunkt: 308 · 308.0±15.0 °C(Predicted)
Dichte: 1.336 · 1.336±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.6 · 2.60±0.10(Predicted)
Farbe: Pale Beige
InChI: InChI=1S/C6H8N2O2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
InChIKey: XHFUVBWCMLLKOZ-UHFFFAOYSA-N
SMILES: S1C=C(C(OCC)=O)N=C1N
CAS Datenbank: 5398 · 5398-36-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Methylthiazole.

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Sicherheitsdaten

wgk: nwg
hs_code: 29349990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 24/25-36/37/39-26-22
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl 2-Amino-1,3-thiazole-4-carboxylate is a chemical reagent used in the preparation fo SAR thiazolamino arylaminopyrimidines as anaplastic lymphoma kinase inhibitors. As well as in the synthesis of 4-bicyclick piperadine derivatives as potent stearoyl-CoA desaturase (SCD1) inhibitors in the treatment of cancer.