(+)-Ibuprofen

C₁₃H₁₈O₂CAS 51146-56-6206.28 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₃H₁₈O₂
Molar mass: 206.28 g/mol
Exact mass: 206.1307 Da
Melting point: 54 °C
Boiling point: 110 °C (at 0.1 Torr)
logP: 3.07Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed85.7% of notifiers
H315 Causes skin irritation28.6% of notifiers
H319 Causes serious eye irritation57.1% of notifiers
H335 May cause respiratory irritation42.9% of notifiers
H361 Suspected of damaging fertility or the unborn child57.1% of notifiers

Aggregated from 7 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, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

51146-56-6

SMILES

CC(C)Cc1ccc([C@H](C)C(=O)O)cc1

InChIKey

HEFNNWSXXWATRW-JTQLQIEISA-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-/m0/s1

Weigh it out

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

Names and synonyms

21 names · show all

Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (αS)-
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, (S)-
(αS)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
d-Ibuprofen
(S)-(+)-Ibuprofen
(S)-Ibuprofen
Dexibuprofen
(+)-(S)-Ibuprofen
(+)-Ibuprophen
(S)-2-(4-Isobutylphenyl)propionic acid
(S)-2-(4-Isobutylphenyl)propanoic acid
(+)-(S)-p-Isobutylhydratropic acid
(S)-2-(p-Isobutylphenyl)propionic acid
(+)-α-Methyl-4-(2-methylpropyl)benzeneacetic acid
(S)-(+)-4-Isobutyl-α-methylphenylacetic acid
(S)-(+)-2-(4-Isobutylphenyl)propionic acid
Seractil
(S)-(+)-p-Isobutylhydratropic acid
Nyfen
Ultraprofen
S-Optifen

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.

(-)-Ibuprofen51146-57-7Enantiomer 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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