Description

5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester (CAS No. 161798-03-4) is a high-purity synthetic organic compound with the molecular formula C₁₈H₂₁NO₄S. This specialized thiazole derivative features a formyl group and a 2-methylpropoxy substituent, making it a valuable intermediate for pharmaceutical and agrochemical research. The compound is supplied as a crystalline solid with ≥95% purity (HPLC), ensuring consistency for sensitive applications. Its unique structure offers versatility in heterocyclic chemistry, particularly in the synthesis of bioactive molecules. Proper storage at 2-8°C under inert atmosphere is recommended to maintain stability.

Properties

• CAS Number: 161798-03-4
• Complexity: 431
• IUPAC Name: ethyl 2-(3-formyl-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylate
• InChI: InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
• InChI Key: AIQMFFCWDAIGNV-UHFFFAOYSA-N
• Exact Mass: 347.11912932
• Molecular Formula: C18H21NO4S
• Molecular Weight: 347.4
• SMILES: CCOC(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OCC(C)C)C=O)C
• Topological: 93.7
• Monoisotopic Mass: 347.11912932
• Synonyms: Ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate, 5-Thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester, EC 700-743-7, 5-Thiazolecarboxylic acid, 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-, ethyl ester, ethyl 2-(3-formyl-4-(2-methylpropoxy)phenyl)-4-methyl-1,3-thiazole-5-carboxylate, 700-743-7, 161798-03-4, Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, Ethyl2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, MFCD13194811, SCHEMBL457516, DTXSID90447849, BCP23185, 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester, AKOS005145710, AC-5910, AS-19561, DB-037993, NS00008294, C73087, 5-Thiazolecarboxylicacid,2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-,ethyl ester, ethyl 2-[3-formyl-4-(2-methyl propoxy)phenyl]-4-methyl-5-thiazolcarboxylate, 2-[3-Formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-Thiazolecarboxylic Acid Ethyl Ester; Febuxostat Impurity;

Application

This thiazole derivative serves as a key intermediate in the synthesis of pharmacologically active compounds, particularly those targeting inflammatory pathways. Researchers utilize it in the development of novel kinase inhibitors due to its ability to modulate protein-protein interactions. The formyl group enables further functionalization via condensation or reduction reactions, expanding its utility in medicinal chemistry. It has also shown promise as a building block for crop protection agents in agrochemical research.

Safety and Hazards

GHS Hazard Statements

• H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Hazard Classes and Categories

• Skin Irrit. 2 (33.3%)
• Eye Irrit. 2 (33.3%)

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