Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate

HCID 2824057CAS 22900-83-0

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Grundinformationen

Standard-SMILES: CCOC(=O)c1sc(Br)nc1C
InChIKey: CFBIOWPDDZPIDP-UHFFFAOYSA-N
Summenformel: C7H8BrNO2S
Durchschnittliche Molmasse: 250,12 g/mol
Monoisotopische Masse: 248,9459116

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
IUPAC: ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
Englischer Name: Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
Summenformel: C7H8BrNO2S
Molmasse: 250.11

Namen und Synonyme

ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylateRefChem:594247626-889-022900-83-0Ethyl 2-bromo-4-methylthiazole-5-carboxylate5-Thiazolecarboxylic acid, 2-bromo-4-methyl-, ethyl esterMFCD037912272-Bromo-4-methyl-thiazole-5-carboxylic acid ethyl ester2-bromo-4-methylthiazole-5-carboxylic acid ethyl esterAKOS002339532CCG-251658IDI1_015930

Weitere Namen anzeigen

2-bromo-4-methylthiazole-5-carboxylateETHYL 2-BROMO-4-METHYLTHIAZOLE-5-CARBOX&Ethyl 2-bromo-4-methylthiazol-5-carboxylateEthyl 2-Bromo-4-methylthiazole-5-carboxylate >Ethyl 2-broMo-4-Methylthiazole-5-carboxylate 97%Ethyl 2-bromop4-methyl-1,3-thiazole-5-carboxylate2-Bromo-4-methyl-5-thiazolecarboxylic acid ethyl ester

5W-0289AP-501/40831450ethyl 2-bromo-4-methyl-5-thiazolecarboxylateethyl 2-bMaybridge3_004543SCHEMBL288785CHEMBL5199359DTXSID50384968

Datenbank-Bezeichner

CAS: 22900-83-0
PubChem CID: 2824057
DTXSID: DTXSID50384968
ChEMBL: CHEMBL5199359
EC Number: 626-889-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 67,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 179

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-69 °C(lit.)
Siedepunkt: 287.1 · 287.1±20.0 °C(Predicted)
Dichte: 1.573 · 1.573±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: -0.1 · -0.10±0.10(Predicted)
Farbe: Light yellow to Brown
Wasserlöslichkeit: Insoluble in water.
InChI: InChI=1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChIKey: CFBIOWPDDZPIDP-UHFFFAOYSA-N
SMILES: S1C(C(OCC)=O)=C(C)N=C1Br

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 1759
hs_code: 29341000
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
packing_group: Ⅲ
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenIt finds its application in the preparation of thiazole-4- and -5-carboxylates, and an infrared study of their rotational isomers and in the discovery of thiazolylpyridinone SCD1 inhibitors with preferential liver distribution and reduced mechanism-based adverse effects.