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Molecule
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
Identifiers
CAS Registry Number
236395-14-5
SMILES
CC(=O)O[C@H]1Cc2ccccc2N(C(=N)O)c2ccccc21
InChI Key
QIALRBLEEWJACW-INIZCTEOSA-N
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
Names and Synonyms
- Eslicarbazepine Acetate Common Name
- 5H-Dibenz[b,f]azepine-5-carboxamide, 10-(acetyloxy)-10,11-dihydro-, (10S)- Synonym
- (10S)-10-(Acetyloxy)-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- BIA 2-093 Synonym
- (S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- (S)-10-Acetoxy-10,11-dihydro-5H-dibenz[b,f]azepine-5-carboxamide Synonym
- Eslicarbazepine acetate Synonym
- Sep 0002093 Synonym
- Exelief Synonym
- (S)-(-)-10-Acetoxy-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carboxamide Synonym
- Aptiom Synonym
- (S)-5-Carbamoyl-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate Synonym
- Zebinix Synonym
- Exalief Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.33 g/mol | CAS Common Chemistry |
| 296.326 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 |
| 3.4778 | RDKit | |
| Molar Refractivity | 83.58950000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 296.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 296.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H16N2O3.
