3-Methyl-5-isoxazolecarboxylic acid

C5H5NO3CAS 4857-42-5127.10 g/mol

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OHOON
Carboxylic acid

Properties

Molecular formula
C5H5NO3
Molar mass
127.10 g/mol
Exact mass
127.0269 Da
Melting point
210–211 °C
logP
0.68Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4857-42-5
SMILES
Cc1cc(C(=O)O)on1
InChIKey
HXIYCKAAQPHZBM-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8)

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Names and synonyms

5 names
  • 5-Isoxazolecarboxylic acid, 3-methyl-
  • 5-Carboxy-3-methylisoxazole
  • U 10387
  • 3-Methyl-5-isoxazolylcarboxylic acid
  • 3-Methyl-1,2-oxazole-5-carboxylic acid

Work with 3-Methyl-5-isoxazolecarboxylic 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

3-Phenyl-5-isoxazolecarboxylic acid14442-12-753 % similar 2,6-Dimethylisonicotinic acid54221-93-150 % similar 3-(4-Methoxyphenyl)isoxazole-5-carboxylic acid618383-47-449 % similar 3-Methyl-5-isoxazoleacetic acid 9819668-85-047 % similar 4,5-Dimethylfuran-2-carboxylic acid89639-83-846 % similar 1,2-Oxazole-5-carboxylic acid21169-71-145 % similar 2-Methylpyridine-4-carboxylic acid4021-11-844 % similar 5-Methyl-2-furoic acid1917-15-344 % 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 5-Methylisoxazole-4-carboxylic acid42831-50-5

Elsewhere

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