5-Methylisoxazole-4-carboxylic acid

C₅H₅NO₃CAS 42831-50-5127.10 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₅H₅NO₃
Molar mass: 127.10 g/mol
Exact mass: 127.0269 Da
Melting point: 146–147 °C
logP: 0.68Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed15.4% of notifiers
H315 Causes skin irritation53.8% of notifiers
H318 Causes serious eye damage30.8% of notifiers
H319 Causes serious eye irritation53.8% of notifiers
H335 May cause respiratory irritation46.2% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

42831-50-5

SMILES

Cc1oncc1C(=O)O

InChIKey

VQBXUKGMJCPBMF-UHFFFAOYSA-N

InChI

InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-6-9-3/h2H,1H3,(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

5-Methyl-4-isoxazolecarboxylic acid
4-Isoxazolecarboxylic acid, 5-methyl-
5-Methyl-1,2-oxazole-4-carboxylic acid

Work with 5-Methylisoxazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Methyl-1,2-oxazole-4-carbonyl chloride67305-24-258 % similar Ethyl 5-methylisoxazole-4-carboxylate51135-73-050 % similar 2-Methyl-3-furancarboxylic acid6947-94-050 % similar 2,5-Dimethyl-3-furancarboxylic acid636-44-249 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-344 % similar 3-Methyl-1H-pyrazole-4-carboxylic acid40704-11-844 % similar 2,5-Dimethylterephthalic acid6051-66-744 % similar 5-(tert-Butyl)-2-methyl-3-furoic acid38422-62-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-1,2-oxazole-4-carboxylic acid17153-20-7 4-Methyl-1,3-oxazole-5-carboxylic acid2510-32-9 3-Methyl-5-isoxazolecarboxylic acid3405-77-4 3-Methyl-5-isoxazolecarboxylic acid4857-42-5

Elsewhere

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