Ethyl 2,4-dimethylthiazole-5-carboxylate

HCID 603810

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Basic information

CAS: 7210-77-7
Standard SMILES: CCOC(=O)c1sc(C)nc1C
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
Molecular formula: C8H11NO2S
Average molar mass: 185.25 g/mol
Monoisotopic mass: 185.05104959

Names & identifiers

Preferred name: Ethyl 2,4-dimethylthiazole-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
English name: Ethyl 2,4-dimethylthiazole-5-carboxylate
Molecular formula: C8H11NO2S
Molecular weight: 185.24

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.3
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: 174

Physicochemical properties

Melting point: 46 · 46-50 °C
Boiling point: 254.3 · 254.3±20.0 °C(Predicted)
Density: 1.164 · 1.164±0.06 g/cm3(Predicted)
Flash point: 110 ℃ · >110℃
storage temp.: Sealed in dry,Room Temperature
solubility: 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
form: A crystalline solid
pka: 2.29 · 2.29±0.10(Predicted)
color: 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 DataBase Reference: 7210 · 7210-77-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H413
Precautionary statements: 501 · P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29341000 · 29341000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H413
Precautionary statements: P501-P273-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Descriptionethyl-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.

UsesEthyl-2,4-dimethyl-thiazole-5-carboxylate is a building block in the chemical synthesis.