Flunixin meglumine

C₂₁H₂₈F₃N₃O₇CAS 42461-84-7491.46 g/mol

Open in Covalent MOL file

Alcohol Alkyl halide Carboxylic acid Secondary amine

Properties

Molecular formula: C₂₁H₂₈F₃N₃O₇
Molar mass: 491.46 g/mol
Exact mass: 491.1879 Da
Melting point: 135–139 °C
logP: 0.49Crippen estimate
Polar surface area: 175.4 Å²
H-bond donors / acceptors: 8 / 9
Rotatable bonds: 9
Stereocentres: S, R, R, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed79.5% of notifiers
H315 Causes skin irritation19.5% of notifiers
H318 Causes serious eye damage35.3% of notifiers
H319 Causes serious eye irritation62.8% of notifiers
H330 Fatal if inhaled76.3% of notifiers
H335 May cause respiratory irritation54% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure23.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure10.2% of notifiers
H411 Toxic to aquatic life with long lasting effects76.7% of notifiers

Aggregated from 215 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

42461-84-7

SMILES

CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F

InChIKey

MGCCHNLNRBULBU-WZTVWXICSA-N

InChI

InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1

Weigh it out

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

Names and synonyms

12 names

D-Glucitol, 1-deoxy-1-(methylamino)-, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylate (1:1)
D-Glucitol, 1-deoxy-1-(methylamino)-, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylate (salt)
3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
2-(2-Methyl-3-trifluoromethylanilino)nicotinic acid N-methyl-D-glucamine salt
Banamine
Flunixin N-methylglucamine
Finadyne
NIH 10250
Ilium flunixil
Equileve
Flunimeg
Finadyne RP

Work with Flunixin meglumine

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.

Flunixin38677-85-9Free acid Meglumine6284-40-8Free base Meglumine diatrizoate131-49-7Salt Gadoterate meglumine92943-93-6Salt Magnevist86050-77-3Salt Fosaprepitant dimeglumine265121-04-8Salt Delafloxacin meglumine352458-37-8Salt

Similar compounds

Clonixin17737-65-450 % similar 2-Methyl-3-(trifluoromethyl)benzoic acid62089-35-444 % similar Lysine clonixinate55837-30-444 % similar Niflumic acid4394-00-743 % similar 2-(Trifluoromethyl)nicotinic acid131747-43-836 % similar 3-(Trifluoromethyl)pyridine-2-carboxylic acid87407-12-336 % similar 2-(Trifluoromethyl)benzoic acid433-97-634 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-634 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook