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CAS No. : | 28721-09-7 | MDL No. : | MFCD08460125 |
Formula : | C16H14N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PIZOFBKQWNPKDK-UHFFFAOYSA-N |
M.W : | 266.29 | Pubchem ID : | 120031 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.06 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 81.94 |
TPSA : | 55.56 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.18 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 2.87 |
Log Po/w (MLOGP) : | 2.39 |
Log Po/w (SILICOS-IT) : | 1.65 |
Consensus Log Po/w : | 2.34 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.35 |
Solubility : | 0.12 mg/ml ; 0.00045 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.26 |
Solubility : | 0.146 mg/ml ; 0.000549 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.27 |
Solubility : | 0.0142 mg/ml ; 0.0000535 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.1 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | Stage #1: With triethylamine In toluene at 10 - 15℃; for 6 h; Stage #2: With ammonia In water; toluene at 20℃; for 1 h; |
) A solution of 66.9 g (0.3 mols) of 10-methoxy-iminostilbene and 34.92 g (0.34 mols) of triethylamine in 800 ml of toluene is gradually added, during 6 hours and at a temperature of 10-15°C, with a solution of 32.67 g (0.11 mols) of triphosgene in 300 ml of toluene. After completion of the reaction (disappearance of methoxy-iminostilbene) 200 ml of 30percent aqueous ammonia are added gradually, vigorously stirring at room temperature for some hours. After that, the phases are separated, the toluene phase is washed with water and evaporated to dryness under reduced pressure. Yield: 69.0 g (85percent on theoretical) of 10-methoxy-N-aminocarbonyl-iminostilbene (V) of purity higher than 95percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | Stage #1: at 20℃; for 16 h; Inert atmosphere Stage #2: With piperidine In dichloromethaneInert atmosphere |
To a solution of 10-methoxy-5H-dibenz[b,f]azepine (3; 223.3 mg, 1.0 mmol) in CH2Cl2 (5 mL) at r.t. under argon was added FmocNCO (397.9 mg, 1.5 mmol). The mixture was stirred for 16 h, then piperidine (2.5 mL, 25.2 mmol) and MeOH (13 mL) were added successively. After the removal of MeOH, the residue was extracted with EtOAc. The organic layer was dried over MgSO4 and concentrated in vacuo, and the residue was purified by silica gel column chromatography (EtOAc–hexane, 1:2) to give 8 as a white solid; yield: 213 mg (0.800 mmol, 80percent); mp 193–194 °C. IR (ATR): 3476, 1666, 1600, 1402, 1133 cm–1. 1H NMR (600 MHz, CDCl3): δ = 7.73 (d, J = 7.3 Hz, 1 H), 7.45 (m, 3 H), 7.35 (m, 1 H), 7.27 (m, 3 H), 6.14 (s, 1 H), 5.20–4.10 (br, 2 H), 3.88 (s, 3H). 13C NMR (150 MHz, CDCl3): δ = 156.8, 156.0, 140.1, 138.5, 135.0, 134.6, 133.0, 130.4, 129.2, 128.2, 128.1, 127.7, 127.6, 127.5, 127.3, 55.4. HRMS (ESI): m/z [M + H]+ calcd for C16H14N2O2: 267.1128; found: 267.1123. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | Stage #1: With pyridinium p-toluenesulfonate In acetonitrile at 20℃; for 4 h; Stage #2: With water In acetonitrile at 20℃; for 0.25 h; |
[10-METHOXY-5H-DIBENZ (B, 0AZEPINE] (29.9 g, 0.134 mol) was added to 300 ml acetonitrile in a three-neck flask (500 ml) equipped with a mechanical stirring apparatus. The mixture was stirred at room temperature for 15 minutes, and then [NAOCN] (18 g, 0.277 mol) was added, followed by pyridiniump-toluenesulfonate (75 g, 0.3 mol). The mixture was stirred at room temperature for about 4 hours, at which time TLC indicated that the reaction was complete (disappearance of [10-METHOXY-5H-DIBENZ (BAZEPINE).] 30 ml water was added, and the mixture stirred for 15 minutes. The solids were filtered and the filtrate was concentrated under vacuum. The semi-solid residue was triturated with acetone to provide a creamy solid, which was dried at [80°] C to provide 18 g (0.068 mol, 50percent yield) of [10-METHOXY-5H-DIBENZ [B2FLAZEPINE-5-CARBOXAMIDE (10-METHOXYCARBAMAZEPINE).] |
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