3-Methyl-5-isoxazolecarboxylic acid
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3-Methyl-5-isoxazolecarboxylic acid
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CAS No:
4857-42-5
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Formula:
C5H5NO3
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Chemical Name:
3-Methyl-5-isoxazolecarboxylic acid
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Synonyms:
5-Isoxazolecarboxylic acid,3-methyl-;3-Methyl-5-isoxazolecarboxylic acid;5-Carboxy-3-methylisoxazole;U 10387;3-Methyl-5-isoxazolylcarboxylic acid;3-Methyl-1,2-oxazole-5-carboxylic acid
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CAS No:
Safety Information
36/37
Xi
P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501
H301+H311+H331
|Danger|H301+H311+H331 (96.89%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 161 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Methyl-5-isoxazolecarboxylic acid Use and Manufacturing
A round bottom flask with magnetic stirrer was charged with 3-methyl-isoxazole-5- carboxylic acid ethyl ester (900 mg, 5.8 mmol) in tetrahydrofuran (2.0 mL). To the reaction was added a solution of sodium hydroxide (465 mg, 11.6 mmol) in water (2 mL), followed by methanol (4 mL). The reaction was stirred at room temperature for 18 - 20 hours under an argon atmosphere. The reaction was transferred to a separatory funnel and the pH adjusted to 2 via addition of IN hydrochloric acid. The mixture was extracted with ethyl acetate (3 x 35 mL) and the combined extractions were washed with brine (1 x 50 mL), dried over magnesium sulfate, and filtered. The filtrate was concentrated in vacuo to yield S-methyl-isoxazole-S-carboxylic acid as a white solid (660 mg, 90percent). The solid was used without purification in the next reaction.
Computed Properties
Molecular Weight:127.10
XLogP3:0.6
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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3-Methyl-5-isoxazolecarboxylic acid
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