19668-85-0 | 3-Methyl-5-isoxazoleacetic acid

Packsize	Purity	Availability	Price	Discounted Price
250mg	98%	in stock	$7.00	$5.00
1g	98%	in stock	$13.00	$9.00
5g	98%	in stock	$29.00	$20.00
25g	98%	in stock	$110.00	$77.00

Description

• Catalog Number: AB47497
• Chemical Name: 3-Methyl-5-isoxazoleacetic acid
• CAS Number: 19668-85-0
• Molecular Formula: C6H7NO3
• Molecular Weight: 141.1247
• MDL Number: MFCD01863539
• SMILES: Cc1cc(on1)CC(=O)O

Computed Properties

• Complexity: 137
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 2
• XLogP3: 0.3

Upstream Synthesis Route

To synthesize 3-Methyl-5-isoxazoleacetic acid, begin with the reaction of hydroxylamine (NH_2OH) with β-ketoester, typically ethyl acetoacetate, to form an isoxazole ring through a cyclization process known as the Knorr synthesis. The resulting compound would be ethyl 3-methylisoxazole-5-carboxylate. Subsequently, the ester group can be hydrolyzed under basic conditions (using, for example, sodium hydroxide) to give the corresponding acid, sodium 3-methylisoxazole-5-carboxylate. Final step involves acidification, often with a mineral acid like HCl, to obtain the target molecule, 3-Methyl-5-isoxazoleacetic acid. Throughout the synthesis, ensure that proper temperature control, reaction times, and purification methods such as recrystallization or column chromatography are employed for optimal yield and purity.