S-(+)-Ketoprofen trometamol

C₂₀H₂₅NO₆CAS 156604-79-4375.42 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ketone Primary amine

Properties

Molecular formula: C₂₀H₂₅NO₆
Molar mass: 375.42 g/mol
Exact mass: 375.1682 Da
logP: 0.77Crippen estimate
Polar surface area: 141.1 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 7
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed15.3% of notifiers
H311 Toxic in contact with skin77.8% of notifiers
H331 Toxic if inhaled77.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects77.8% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

156604-79-4

SMILES

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

InChIKey

QUZMDHVOUNDEKW-MERQFXBCSA-N

InChI

InChI=1S/C16H14O3.C4H11NO3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;5-4(1-6,2-7)3-8/h2-11H,1H3,(H,18,19);6-8H,1-3,5H2/t11-;/m0./s1

Weigh it out

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

Names and synonyms

9 names

Benzeneacetic acid, 3-benzoyl-α-methyl-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1), (αS)-
Benzeneacetic acid, 3-benzoyl-α-methyl-, (S)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)
Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)-, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:1)
1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (S)-3-benzoyl-α-methylbenzeneacetate (salt)
1,3-Propanediol, 2-amino-2-(hydroxymethyl)-, (αS)-3-benzoyl-α-methylbenzeneacetate (salt)
Dexketoprofen trometamol
(S)-Ketoprofen trometamol
Dexketoprofen Tromethamine salt
Enantyum

Work with S-(+)-Ketoprofen trometamol

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.

Ketoprofen22071-15-4Free acid, stereo not defined (+)-Ketoprofen22161-81-5Free acid Tris77-86-1Free base Dinoprost tromethamine38562-01-5Salt Ketorolac tromethamine74103-07-4Salt Fosfomycin tromethamine78964-85-9Salt Tris(hydroxymethyl)aminomethane hydrochloride1185-53-1Salt Carboprost tromethamine58551-69-2Salt Lodoxamide tromethamine63610-09-3Salt Tris-acetate6850-28-8Salt Phosphoric acid, mono(4-nitrophenyl) ester, compd. with 2-amino-2-(hydroxymethyl)-1,3-propanediol (1:2)68189-42-4Salt Ketoprofen lysinate57469-78-0Salt, stereo not defined

Similar compounds

2-Phenylpropionic acid492-37-550 % similar (+)-2-Phenylpropionic acid7782-24-350 % similar (-)-2-Phenylpropionic acid7782-26-550 % similar Fenoprofen31879-05-749 % similar Tiaprofenic acid33005-95-747 % similar 3-Benzoyl-α-methylbenzeneacetonitrile42872-30-044 % similar Suprofen40828-46-444 % similar α-Methyl[1,1′-biphenyl]-4-acetic acid6341-72-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetylseneciphylline90341-45-0

Elsewhere

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