(-)-Ibuprofen

C13H18O2CAS 51146-57-7206.28 g/mol

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OOH
Carboxylic acid

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Melting point
48–49 °C
pKa
4.44
logP
3.07Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4
Stereocentres
Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, P501

Identifiers

CAS number
51146-57-7
SMILES
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1
InChIKey
HEFNNWSXXWATRW-SNVBAGLBSA-N
InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1

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Names and synonyms

12 names
  • Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (αR)-
  • Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (R)-
  • (αR)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
  • R-(-)-p-Isobutylhydratropic acid
  • l-Ibuprofen
  • (R)-(-)-Ibuprofen
  • (R)-Ibuprofen
  • (-)-Ibuprophen
  • (R)-2-(4-Isobutylphenyl)propanoic acid
  • (-)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
  • (2R)-2-[4-(2-Methylpropyl)phenyl]propanoic acid
  • Ibuprofen, (-)-

Work with (-)-Ibuprofen

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.

(+)-Ibuprofen51146-56-6Enantiomer Ibuprofen15687-27-1Stereo not defined Ibuprofen58560-75-1Stereo not defined Ibuprofen lysine57469-77-9Salt, stereo not defined

Similar compounds

2-(4-Bromomethyl)phenylpropionic acid111128-12-267 % similar Loxoprofen68767-14-662 % similar 2-(4-Hydroxyphenyl)propionic acid938-96-562 % similar 2-(4-Tolyl)propanoic acid938-94-360 % similar 2-Phenylpropionic acid492-37-559 % similar (+)-2-Phenylpropionic acid7782-24-359 % similar (-)-2-Phenylpropionic acid7782-26-559 % similar DL-2-(4-chlorophenyl)propanoic acid938-95-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 4′-Hydroxyheptanophenone14392-72-4 Tricyclodecenyl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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