Description

Methyl 5-methylisoxazole-3-carboxylate (CAS No. 19788-35-3) is a high-purity organic compound with the molecular formula C₆H₇NO₃. This ester derivative of 5-methylisoxazole-3-carboxylic acid is widely used in pharmaceutical and agrochemical research due to its versatile reactivity as a building block for heterocyclic synthesis. The compound is supplied as a crystalline solid with ≥98% purity (HPLC), ensuring optimal performance in coupling reactions, nucleophilic substitutions, and other synthetic applications. Its stable isoxazole ring structure makes it particularly valuable for designing bioactive molecules. Proper storage at 2-8°C in a tightly sealed container is recommended to maintain product integrity.

Properties

• CAS Number: 19788-35-3
• Complexity: 137
• IUPAC Name: methyl 5-methylisoxazole-3-carboxylate
• InChI: InChI=1S/C6H7NO3/c1-4-3-5(7-10-4)6(8)9-2/h3H,1-2H3
• InChI Key: MVHHQOCEOUNTID-UHFFFAOYSA-N
• Exact Mass: 141.042593085
• Molecular Formula: C6H7NO3
• Molecular Weight: 141.12
• SMILES: CC1=CC(=NO1)C(=O)OC
• Topological: 52.3
• Monoisotopic Mass: 141.042593085
• Synonyms: Methyl 5-methylisoxazole-3-carboxylate, 19788-35-3, 3-Isoxazolecarboxylic acid, 5-methyl-, methyl ester, Methyl 5-methyl-3-isoxazolecarboxylate, WKN4V23WWZ, 5-methylisoxazole-3-carboxylic acid methyl ester, EINECS 243-311-9, DTXSID90173494, DTXCID3095985, 243-311-9, methyl 5-methyl-1,2-oxazole-3-carboxylate, MFCD00015895, 5-methyl-isoxazole-3-carboxylic acid methyl ester, Methyl5-methylisoxazole-3-carboxylate, Methyl 5-methyl-3-isoxazole carboxylate, UNII-WKN4V23WWZ, 5-methyl-3-isoxazolecarboxylic acid methyl ester, SCHEMBL1087642, SCHEMBL6972500, BCP32346, STR09388, SBB053925, STK426355, AKOS003278392, CS-W018305, NG-0403, SDCCGMLS-0065953.P001, Methyl 5-methyl-3-isoxazolecarboxylate #, SY011581, NS00026433, ST50307772, EN300-15450, Z17141189, F0001-0704

Application

Methyl 5-methylisoxazole-3-carboxylate serves as a key intermediate in the synthesis of pharmaceuticals, particularly for developing novel anti-inflammatory and antimicrobial agents. Researchers utilize this compound to construct complex heterocyclic scaffolds in medicinal chemistry programs. The methyl ester moiety allows for further functionalization through hydrolysis or transesterification reactions. It has shown utility in the development of COX-2 inhibitors and other therapeutic small molecules.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• 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

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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