(+)-Ketoprofen

C₁₆H₁₄O₃CAS 22161-81-5254.28 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₆H₁₄O₃
Molar mass: 254.28 g/mol
Exact mass: 254.0943 Da
Melting point: 72 °C
logP: 3.11Crippen estimate
Polar surface area: 54.4 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed97.6% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers
H400 Very toxic to aquatic life92.9% of notifiers

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

22161-81-5

SMILES

C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1

InChIKey

DKYWVDODHFEZIM-NSHDSACASA-N

InChI

InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

Weigh it out

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

Names and synonyms

17 names · show all

Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)-
Benzeneacetic acid, 3-benzoyl-α-methyl-, (S)-
Hydratropic acid, m-benzoyl-, (+)-
(αS)-3-Benzoyl-α-methylbenzeneacetic acid
(S)-Ketoprofen
(+)-3-Benzoylhydratropic acid
(+)-2-(3-Benzoylphenyl)propionic acid
(2S)-2-(3-Benzoylphenyl)propionic acid
Dexketoprofen
(+)-(S)-m-Benzoylhydratropic acid
(S)-(+)-2-(3-Benzoylphenyl)propionic acid
(S)-2-(3-Benzoylphenyl)propionic acid
(+)-3-Benzoyl-α-methylbenzeneacetic acid
S-(+)-Ketoprofen
(S)-2-(3-Benzoylphenyl)propanoic acid
Arveles
(2S)-2-(3-Benzoylphenyl)propanoic acid

Work with (+)-Ketoprofen

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.

Ketoprofen22071-15-4Stereo not defined S-(+)-Ketoprofen trometamol156604-79-4Salt Ketoprofen lysinate57469-78-0Salt, stereo not defined

Similar compounds

2-Phenylpropionic acid492-37-566 % similar (+)-2-Phenylpropionic acid7782-24-366 % similar (-)-2-Phenylpropionic acid7782-26-566 % similar Fenoprofen31879-05-762 % similar 3-Benzoyl-α-methylbenzeneacetonitrile42872-30-056 % similar Tiaprofenic acid33005-95-756 % similar α-Methyl[1,1′-biphenyl]-4-acetic acid6341-72-655 % similar 1,3-Dibenzoylbenzene3770-82-951 % similar

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

Same formula

4-Allyloxy-2-hydroxybenzophenone2549-87-3 4-Acetylphenyl ether2615-11-4 6-Methoxyflavanone3034-04-6 Fenbufen36330-85-5 Benzoin acetate574-06-1

Elsewhere

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