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Diclofenac Diethylamine
CAS: 78213-16-8 | C18H22Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78213-16-8
Molecular Formula:
C18H22Cl2N2O2
Molecular Mass:
369.29 g/mol
Names and Synonyms:
Diclofenac Diethylamine
Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, compd. with N-ethylethanamine (1:1)
Ethanamine, N-ethyl-, 2-[(2,6-dichlorophenyl)amino]benzeneacetate
Diclofenac diethylammonium salt
Voltaren Emulgel
Diclofenac diethylamine salt
Diclofenac diethylamine
Atomo Desinflamante
Voltaren Schmerzgel
Dynapar QPS
Identifiers:
SMILES:
CCNCC.O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChI:
InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3
Key Properties
Melting Point
145-148 °C @ Solvent: Diethyl ether, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.29 g/mol | CAS Common Chemistry |
| 369.29200000000003 g/mol | RDKit | |
| 368.105833304 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl.N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQVZPANTCLRASL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-148 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Diclofenac diethylamine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.36 Ų | RDKit |
| LogP | 4.979900000000003 | RDKit |
| Molar Refractivity | 101.74420000000003 | RDKit |
