5-Methyl-3-isoxazolecarboxylic acid
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5-Methyl-3-isoxazolecarboxylic acid
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CAS No:
3405-77-4
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Formula:
C5H5NO3
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Chemical Name:
5-Methyl-3-isoxazolecarboxylic acid
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Synonyms:
3-Isoxazolecarboxylic acid,5-methyl-;5-Methyl-3-isoxazolecarboxylic acid;3-Carboxy-5-methylisoxazole;5-Methyl-1,2-oxazole-3-carboxylic acid
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CAS No:
Safety Information
3
R36/37/38
S26-S37/39
Xi:Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 10 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
5-Methyl-3-isoxazolecarboxylic acid Use and Manufacturing
Sodium bicarbonate (13.2 g, 0.157 mol), hydroxylamine hydrochloride (10.91 g, 0.157 mol) and ethyl 2, 4-dioxopentanoate (25 g, 01.57 mol) were added to 107 mL of ethanol in a 500 mL round bottom flask. The mixture was refluxed for 4 h. The precipitate was filtered and the filtrate concentrated in vacuo to yield the ester. The ester was dissolved in 53.5 mL of EtOH to which was added sodium hydroxide (59 mL, 10percent solution). The solution stirred overnight at r.t.. The solvent was evaporated under reduced pressure. The sodium salt was dissolved in water and acidified with concentrated hydrochloric acid to precipitate the title compound. Recrystallization of the crude product from EtOAc yielded the product, white crystals, mp 172-174 °C (lit. 182 °C (7), 79percent,
Reactant for:• ;Click/aza-Michael or Click/oligomeric alkyl carbodiimide esterification reactions1• ;Preparation of aminopyrazole amide derivatives as Raf kinase inhibitors in melanoma cells2• ;Preparation of trifluoromethoxyphenyl(thiazolyl)pyrroles and other heterocycle-bearing polyfunctionalized pyrroles via chain heterocyclization3
Computed Properties
Molecular Weight:127.10
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:127.026943022
Monoisotopic Mass:127.026943022
Topological Polar Surface Area:63.3
Heavy Atom Count:9
Complexity:125
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5-Methyl-3-isoxazolecarboxylic acid
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