Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (HCID 2824057)

Names & identifiers

Preferred name: Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
IUPAC: ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
English name: Ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
Molecular formula: C7H8BrNO2S
Molecular weight: 250.11

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 67.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 65 · 65-69 °C(lit.)
Boiling point: 287.1 · 287.1±20.0 °C(Predicted)
Density: 1.573 · 1.573±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: -0.1 · -0.10±0.10(Predicted)
color: Light yellow to Brown
Water Solubility: 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
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H317-H318-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 26 · 26-36
RIDADR: 1759 · 1759
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 29341000 · 29341000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 1759
hs_code: 29341000
risk_code: 37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H315-H317-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesIt 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.