5-Phenylisoxazole-3-carboxylic acid

C₁₀H₇NO₃CAS 14441-90-8189.17 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₀H₇NO₃
Molar mass: 189.17 g/mol
Exact mass: 189.0426 Da
logP: 2.04Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed97.7% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction97.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.7% of notifiers
H335 May cause respiratory irritation93% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

14441-90-8

SMILES

C1=CC=C(C=C1)C2=CC(=NO2)C(=O)O

InChIKey

XJYOBHXWBRKOQO-UHFFFAOYSA-N

InChI

InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)

Weigh it out

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

Names and synonyms

1 names

5-Phenyl-3-isoxazolecarboxylic acid

Work with 5-Phenylisoxazole-3-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-(4-Chlorophenyl)isoxazole-3-carboxylic acid33282-22-370 % similar 5-(4-Fluorophenyl)-3-isoxazolecarboxylic acid33282-24-570 % similar 5-(2-Furyl)isoxazole-3-carboxylic acid98434-06-163 % similar Ethyl 5-phenylisoxazole-3-carboxylate7063-99-253 % similar 3-Methyl-5-isoxazolecarboxylic acid3405-77-451 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-251 % similar 2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-051 % similar 5-Phenylfuran-2-carboxylic acid52938-97-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Dihydro-4-oxoquinoline-2-carboxylic acid13593-94-7 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid13721-01-2 3-Phenyl-5-isoxazolecarboxylic acid14442-12-7 Indole-3-glyoxylic acid1477-49-2 8-Hydroxyquinoline-2-carboxylic acid1571-30-8 2-Hydroxycinchoninic acid15733-89-8 N-Acetylphthalimide1971-49-9 8-Hydroxyquinoline-7-carboxylic acid19829-79-9

Elsewhere

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