3-Phenyl-5-isoxazolecarboxylic acid

C10H7NO3CAS 14442-12-7189.17 g/mol

Open in Covalent MOL file
NOOOH
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 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
14442-12-7
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C(=O)O
InChIKey
YGTFDJRCCBKLDM-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)

Weigh it out

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Names and synonyms

1 names
  • 3-Phenylisoxazole-5-carboxylic Acid

Work with 3-Phenyl-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-(4-Methoxyphenyl)isoxazole-5-carboxylic acid618383-47-465 % similar 5-(Bromoacetyl)-3-phenylisoxazole14731-14-762 % similar 3-Methyl-5-isoxazolecarboxylic acid4857-42-553 % similar 5-Phenylfuran-2-carboxylic acid52938-97-350 % similar 6-Phenylpyridine-2-carboxylic acid39774-28-249 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-447 % similar 5-Amino-3-phenylisoxazole4369-55-546 % similar 1-Biphenyl-2-carboxylic acid947-84-246 % 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 5-Phenylisoxazole-3-carboxylic acid14441-90-8 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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