chempirical

4-Isoxazolecarboxylic acid

C4H3NO3CAS 6436-62-0113.07 g/mol

Open in Covalent MOL file
NOOOH
Carboxylic acid

Properties

Molecular formula
C4H3NO3
Molar mass
113.07 g/mol
Exact mass
113.0113 Da
logP
0.37Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6436-62-0
SMILES
C1=C(C=NO1)C(=O)O
InChIKey
LYPXTDXYEQEIIN-UHFFFAOYSA-N
InChI
InChI=1S/C4H3NO3/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)

Weigh it out

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

Names and synonyms

1 names
  • 1,2-Oxazole-4-carboxylic acid

Work with 4-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

5-Pyrimidinecarboxylic acid4595-61-350 % similar Dinicotinic acid499-81-048 % similar Terephthalic acid100-21-046 % similar Trimesic acid554-95-046 % similar 2-Chloropyrimidine-5-carboxylic acid374068-01-645 % similar 3-Furancarboxylic acid488-93-745 % similar [2,2′-Bipyridine]-5,5′-dicarboxylic acid1802-30-844 % similar Pyrazole-4-carboxylic acid37718-11-944 % similar

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

Same formula

Oxazole-5-carboxylic acid118994-90-4 1,2-Oxazole-5-carboxylic acid21169-71-1 4-Oxazolecarboxylic acid23012-13-7 3-Isoxazolecarboxylic acid3209-71-0 N-Hydroxymaleimide4814-74-8

Elsewhere

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