Back to Search
Molecule
Diclofenac Epolamine
CAS: 119623-66-4 · C20H24Cl2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119623-66-4
- Molecular Formula
- C20H24Cl2N2O3
- Molecular Mass
- 411.33 g/mol
Identifiers
CAS Registry Number
119623-66-4
SMILES
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl.OCCN1CCCC1
InChI Key
DCERVXIINVUMKU-UHFFFAOYSA-N
InChI
InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2
Names and Synonyms
- Diclofenac Epolamine Common Name
- Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, compd. with 1-pyrrolidineethanol (1:1) Synonym
- 1-Pyrrolidineethanol, 2-[(2,6-dichlorophenyl)amino]benzeneacetate (salt) Synonym
- Diclofenac 1-(2-hydroxyethyl)pyrrolidine salt Synonym
- Diclofenac N-(2-hydroxyethyl)pyrrolidine salt Synonym
- Diclofenac epolamine Synonym
- Flector Patch Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.33 g/mol | CAS Common Chemistry |
| 411.3290000000003 g/mol | RDKit | |
| 411.329 g/mol | RDKit | |
| 411.323 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1NC=2C(Cl)=CC=CC2Cl.OCCN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DCERVXIINVUMKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diclofenac epolamine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.8 Ų | RDKit |
| 72.57 Ų | chempirical lib | |
| LogP | 4.438600000000004 | RDKit |
| 4.4386 | RDKit | |
| 4.66 | chempirical lib | |
| Molar Refractivity | 110.28630000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 410.116397988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 411.33 g/mol. Edit any field — others recompute live.
