chempirical

5-Methyl-3-phenylisoxazole-4-carboxylic acid

C11H9NO3CAS 1136-45-4203.20 g/mol

Open in Covalent MOL file
ONOOH
Carboxylic acid

Properties

Molecular formula
C11H9NO3
Molar mass
203.20 g/mol
Exact mass
203.0582 Da
Melting point
188–189 °C
logP
2.35Crippen 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

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
1136-45-4
SMILES
Cc1onc(-c2ccccc2)c1C(=O)O
InChIKey
PENHKTNQUJMHIR-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

5 names
  • 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-
  • 5-Methyl-3-phenyl-4-isoxazolecarboxylic acid
  • 3-Phenyl-5-methylisoxazole-4-carboxylic acid
  • 4-Carboxy-5-methyl-3-phenylisoxazole
  • NSC 76870

Work with 5-Methyl-3-phenylisoxazole-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

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3919-76-468 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-365 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-265 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-160 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-260 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-355 % similar 5-Methyl-3,4-diphenyl-isoxazole37928-17-953 % similar 2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-048 % similar

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

Same formula

3-Hydroxy-2-methyl-4-quinolinecarboxylic acid117-57-7 Methyl 3-formyl-1H-indole-6-carboxylate133831-28-4 3-Formyl-1H-indole-1-acetic acid138423-98-0 4-Methoxy-2-quinolinecarboxylic acid15733-83-2 (S)-(+)-N-(2,3-Epoxypropyl)phthalimide161596-47-0 N-(2-Methoxyphenyl)maleimide17392-68-6 Methyl indolyl-3-glyoxylate18372-22-0 3-Formyl-1H-indole-5-carboxylic acid methyl ester197506-83-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook