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Molecule
Flunixin Meglumine
CAS: 42461-84-7 · C21H28F3N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42461-84-7
- Molecular Formula
- C21H28F3N3O7
- Molecular Mass
- 491.46 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Flunixin Meglumine Synonym
- D-Glucitol, 1-deoxy-1-(methylamino)-, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylate (1:1) Synonym
- D-Glucitol, 1-deoxy-1-(methylamino)-, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylate (salt) Synonym
- 3-Pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1) Synonym
- 2-(2-Methyl-3-trifluoromethylanilino)nicotinic acid N-methyl-D-glucamine salt Synonym
- Banamine Synonym
- Flunixin meglumine Synonym
- Flunixin N-methylglucamine Synonym
- Finadyne Synonym
- NIH 10250 Synonym
- Ilium flunixil Synonym
- Equileve Synonym
- Flunimeg Synonym
- Finadyne RP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.46 g/mol | CAS Common Chemistry |
| 491.46300000000014 g/mol | RDKit | |
| 491.463 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1NC2=CC=CC(=C2C)C(F)(F)F.OCC(O)C(O)C(O)C(O)CNC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MGCCHNLNRBULBU-WZTVWXICSA-N | CAS Common Chemistry |
| Melting Point | 135-139 °C | CAS Common Chemistry |
| Name | Flunixin meglumine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 175.4 Ų | RDKit |
| 174.87 Ų | chempirical lib | |
| LogP | 0.4923200000000007 | RDKit |
| 0.4923 | RDKit | |
| Molar Refractivity | 115.6997 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 491.18793489599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 491.46 g/mol. Edit any field — others recompute live.
