chempirical

5-Methylisoxazole-4-carboxylic acid

C5H5NO3CAS 42831-50-5127.10 g/mol

Open in Covalent MOL file
ONOHO
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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

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

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 4-Methylnicotinic acid3222-50-243 % similar 5-Methyl-2,3-pyridinedicarboxylic acid53636-65-042 % similar 3,4-Thiophenedicarboxylic acid4282-29-542 % similar 2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-041 % similar Leflunomide75706-12-641 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Methyl-3-isoxazolecarboxylic acid3405-77-4 3-Methyl-5-isoxazolecarboxylic acid4857-42-5

Elsewhere

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