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| CAS No.: | 28721-07-5 |
|---|---|
| Name: | Oxcarbazepine |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C15H12N2O2 |
| Molecular Weight: | 252.272 |
| Synonyms: | Trileptal;GP 47680;5H-Dibenz(b,f)azepine-5-carboxamide, 10,11-dihydro-10-oxo-;Oxcarbazepine (USAN);Trileptal (TN);Oxcarbazepine [INN];Oxcarbazepina [INN-Spanish];10,11-Dihydro-10-oxo-5H-dibenz(b,f)azepine-5-carboxamide;Oxcarbazepinum [INN-Latin]; |
| EINECS: | 249-188-8 |
| Density: | 1.329 g/cm3 |
| Melting Point: | 215-216 °C |
| Boiling Point: | 457.2 °C at 760 mmHg |
| Flash Point: | 230.3 °C |
| Solubility: | DMSO: ~9 mg/mL |
| Appearance: | Pale yellow powder |
| Hazard Symbols: | Xn,F |
| Risk Codes: | 22-36-20/21/22-11 |
| Safety: | 16-36/37 |
| PSA: | 63.40000 |
| LogP: | 3.40750 |
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10,11-dihydro-10-methoxy-5H-dibenzo[b,f]azepine-5-carboxamide
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol; water for 1.3h; Solvent; | 95.7% |
- 1189-71-5
isocyanate de chlorosulfonyle
- 21737-58-6
10,11-dihydro-5H-dibenzo[b,f]azepin-10-one
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| In dichloromethane at 0 - 5℃; Inert atmosphere; | 93% |
| 80% | |
| Stage #1: isocyanate de chlorosulfonyle; 10,11-dihydro-5H-dibenzo[b,f]azepin-10-one In dichloromethane at 25℃; for 17h; Stage #2: With water Further stages.; | 70% |
| Stage #1: isocyanate de chlorosulfonyle; 10,11-dihydro-5H-dibenzo[b,f]azepin-10-one In chloroform at 20℃; Stage #2: With water at 20℃; | 56% |
- 29331-92-8
10,11-dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With peracetic acid; potassium dichromate; hydrogen In 1,2-dichloro-ethane at 20℃; for 1h; | 90% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In dichloromethane at 25 - 30℃; for 0.25h; | 65.5% |
| Stage #1: 10,11-dihydro-10-hydroxy-5H-dibenz[b,f]azepine-5-carboxamide With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In dichloromethane at 25 - 30℃; for 0.25h; Stage #2: With sodium hypochlorite; sodium hydrogencarbonate In dichloromethane; water at 0 - 5℃; for 1h; pH=9.7; | 1.3 g |
- 28721-09-7
10-methoxy-5H-dibenz[b,f]azepine-5-carboxamide
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetone at 40℃; for 2h; | 88.5% |
| With hydrogenchloride In water at 25 - 85℃; for 4 - 6h; | 73% |
| With sulfuric acid at 25℃; for 17h; |
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| Stage #1: methyl N-cyano-N-2'-cyanophenyl-2-aminophenylacetate With potassium tert-butylate In tetrahydrofuran at 40 - 50℃; for 4h; Stage #2: With water In tetrahydrofuran at 50 - 55℃; for 3h; | 87.9% |
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| Stage #1: ethyl N-cyano-N-2′-cyanophenyl-2-aminophenylacetate With potassium tert-butylate In tetrahydrofuran at 40 - 50℃; for 4h; Stage #2: With water In tetrahydrofuran at 60 - 65℃; for 3h; | 86.4% |
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With water; acetic acid at 15 - 25℃; for 0.5 - 1h; | 84% |
- 59690-92-5
10-chloro-5H-dibenzo[b,f]azepine-5-carboxamide
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 20℃; for 50h; | 83% |
- 59690-97-0
10-Brom-5-carbamoyl-5H-dibenzazepin
- 28721-07-5
oxcarbazepine
| Conditions | Yield |
|---|---|
| With sulfuric acid at 20℃; for 50h; | 83% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride | 80% |
| Stage #1: 10-methoxy-5H-dibenzo[b,f]azepine; sodium isocyanate With water; Pyridine hydrobromide In toluene at 22℃; for 7 - 8h; Stage #2: With hydrogenchloride In water; toluene at 55 - 89℃; for 3 - 4h; Heating / reflux; | 44% |
| Stage #1: 10-methoxy-5H-dibenzo[b,f]azepine; sodium isocyanate With water; quinoline hydrochloride In toluene at 20℃; for 18h; Stage #2: With hydrogenchloride In water; toluene at 89℃; for 2h; Heating / reflux; | 35% |
| Stage #1: 10-methoxy-5H-dibenzo[b,f]azepine; sodium isocyanate With acetic acid at 25 - 35℃; for 1.33333 - 1.5h; Stage #2: With sulfuric acid; water at 33 - 35℃; for 1 - 2h; |
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History
In 1966,Oxcarbazepine(28721-07-5): was first synthesized, and it wasapproved for use as an anticonvulsant in Denmark in 1990. It was approved in Spain in 1993, in Portugal in 1997, and eventually for all other EU countries in 1999. It was approved in the US in 2000.
Specification
1. Introduction of Oxcarbazepine
Oxcarbazepine is one kind of yellow to pale yellow crystalline powder. The IUPAC name of this chemical is 5-oxo-6H-benzo[b][1]benzazepine-11-carboxamide. With the CAS registry number 28721-07-5, it is also named as 10-Oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-5-carboxamid. The product's categories are Heterocyclic Compounds; APIs; Intermediates & Fine Chemicals; Pharmaceuticals. Besides, the Classification Code of this chemical is Anticonvulsant; Anticonvulsants; Antiepileptic; Central Nervous System Agents; Reproductive Effect. Oxcarbazepine is a poorly water-soluble.
2. Properties of Oxcarbazepine
Physical properties about Oxcarbazepine are:
(1)ACD/LogP: 1.44; (2)ACD/LogD (pH 5.5): 1.44; (3)ACD/LogD (pH 7.4): 1.44; (4)ACD/BCF (pH 5.5): 7.27; (5)ACD/BCF (pH 7.4): 7.27; (6)ACD/KOC (pH 5.5): 143.92; (7)ACD/KOC (pH 7.4): 143.92; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)Polar Surface Area: 40.62 Å2; (11)Index of Refraction: 1.661; (12)Molar Refractivity: 70.21 cm3; (13)Molar Volume: 189.7 cm3; (14)Polarizability: 27.83×10-24cm3; (15)Surface Tension: 61.2 dyne/cm; (16)Density: 1.329 g/cm3; (17)Flash Point: 230.3 °C; (18)Enthalpy of Vaporization: 71.73 kJ/mol; (19)Boiling Point: 457.2 °C at 760 mmHg; (20)Vapour Pressure: 1.52E-08 mmHg at 25°C.
3. Structure Descriptors of Oxcarbazepine
You can still convert the following datas into molecular structure:
(1)SMILES: O=C3c1c(cccc1)N(c2ccccc2C3)C(=O)N
(2)InChI: InChI=1/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
(3)InChIKey: CTRLABGOLIVAIY-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
(5)Std. InChIKey: CTRLABGOLIVAIY-UHFFFAOYSA-N
4. Physical Properties of Oxcarbazepine
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 215.5 | deg C | EXP | |
| log P (octanol-water) | 1.110 | (none) | EST | |
| Atmospheric OH Rate Constant | 2.81E-11 | cm3/molecule-sec | 25 | EST |
5. Production of Oxcarbazepine
Preparation: this chemical can be prepared by 10 - methoxy-5H-dibenzo [b, f] aza and phosgene in toluene environment. Reaction is as follows:
.PNG)
6. Safety Information of Oxcarbazepine
WGK Germany: 3
RTECS: HN8445000
7. Uses of Oxcarbazepine
The Oxcarbazepine is an organic compound with the formula C15H12N2O2. Besides, it is a pale yellow powder, which is an anticonvulsant and mood stabilizing drug, used primarily in the treatment of epilepsy and bipolar disorder, and also used to treat anxiety disorders. Besides, it is a metabolite of Eslicarbazepine acetate, (BIA 2-093), a novel central nervous system drug.