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Eslicarbazepine Acetate
CAS: 236395-14-5 | C17H16N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
236395-14-5
Molecular Formula:
C17H16N2O3
Molecular Mass:
296.33 g/mol
Names and Synonyms:
Eslicarbazepine Acetate
5H-Dibenz[b,f]azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)-
(10S)-10-(Acetyloxy)-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide
BIA 2-093
(S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide
(S)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide
Eslicarbazepine acetate
Sep 0002093
Exelief
(S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide
Aptiom
(S)-5-Carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate
Zebinix
Exalief
Identifiers:
SMILES:
CC(=O)O[C@H]1Cc2ccccc2N(C(=N)O)c2ccccc21
InChI:
InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
Key Properties
Melting Point
186-187 °C
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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5
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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 |
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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 | 296.33 g/mol | CAS Common Chemistry |
| 296.326 g/mol | RDKit | |
| 296.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C=2C=CC=CC2N(C(=O)N)C=3C=CC=CC3C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QIALRBLEEWJACW-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | Eslicarbazepine acetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.62 Ų | RDKit |
| LogP | 3.4777700000000014 | RDKit |
| Molar Refractivity | 83.58950000000004 | RDKit |
