chempirical

Loxoprofen

C15H18O3CAS 68767-14-6246.31 g/mol

Open in Covalent MOL file
OHOO
Carboxylic acidKetone

Properties

Molecular formula
C15H18O3
Molar mass
246.31 g/mol
Exact mass
246.1256 Da
Melting point
108.5–111 °C
Boiling point
190–195 °C (at 0.3 Torr)
logP
2.79Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
68767-14-6
SMILES
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChIKey
YMBXTVYHTMGZDW-UHFFFAOYSA-N
InChI
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-
  • α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid
  • 2-[4-[(2-Oxocyclopentan-1-yl)methyl]phenyl]propionic acid
  • 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic acid
  • 2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propanoic acid

Work with Loxoprofen

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Loxoprofen sodium80382-23-6Salt

Similar compounds

Ibuprofen15687-27-162 % similar (+)-Ibuprofen51146-56-662 % similar (-)-Ibuprofen51146-57-762 % similar Ibuprofen58560-75-162 % similar 2-Benzylcyclopentanone2867-63-255 % similar 2-(4-Bromomethyl)phenylpropionic acid111128-12-255 % similar Ibuprofen lysine57469-77-951 % similar 2-(4-Hydroxyphenyl)propionic acid938-96-550 % similar

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

Same formula

(-)-Xanthatin26791-73-1 Santonin481-06-1 Arglabin84692-91-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook