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CAS No. : | 1210-35-1 | MDL No. : | MFCD00003587 |
Formula : | C15H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BMVWCPGVLSILMU-UHFFFAOYSA-N |
M.W : | 208.26 | Pubchem ID : | 14589 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 64.13 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.76 cm/s |
Log Po/w (iLOGP) : | 2.33 |
Log Po/w (XLOGP3) : | 3.96 |
Log Po/w (WLOGP) : | 3.02 |
Log Po/w (MLOGP) : | 3.12 |
Log Po/w (SILICOS-IT) : | 4.14 |
Consensus Log Po/w : | 3.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.18 |
Solubility : | 0.0137 mg/ml ; 0.0000659 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.02 |
Solubility : | 0.0199 mg/ml ; 0.0000957 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.64 |
Solubility : | 0.000478 mg/ml ; 0.0000023 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.54 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P264-P280-P302+P352-P337+P313-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
70% | With bromine at 140℃; | |
With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide Erhitzen des Reaktionsprodukts mit Triaethylamin; | ||
With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide Erhitzen des Reaktionsprodukts mit Pyridin; |
With bromine Irradiation; | ||
With selenium(IV) oxide | ||
Multi-step reaction with 2 steps 1: sodium tetrahydroborate; sodium hydroxide / methanol 2: quartz / 350 - 650 °C / Inert atmosphere; Pyrolysis | ||
62 g | With N-hydroxyphthalimide; potassium hydroxide In water at 80℃; for 12h; | 3 Example 3 To a clean flask, 70 g of commercially available 10, 1 1 -Dihydro-5/7-dibcnzo [a,d] cyclohepten-5-one is taken with 30g of KOH and 30ml of water to form a reaction mixture. 1.4 g of N-Hydroxy pthalimide as catalyst is added to the reaction mixture. Air is purged continuously at flow rate of 5-7 Lt/min and the reaction mixture is heated to about 80°C for 12 hours. The reaction mixture is brought to 25°C and is diluted with 500mL of Toluene. The diluted reaction mixture is washed with 200mL dilute HC1 and then with water. The product is distilled using about 90 % of Toluene. The flask is chilled and the precipitate formed is filtered out. The solid obtained is dried at 60°C for 3 hours to get 62g of Dibenzo[a,d] cyclohepten-5-one having purity greater than 99.5 %. After obtaining the first crop, mother liquor is concentrated and the reaction is repeated to achieve greater than 95% conversion to Dibenzo[a,d] cyclohepten-5-one 9 (figure 3). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With Nafion-H In various solvent(s) at 180℃; for 3h; | |
95% | With ZSM-5 In 1,2-dichloro-ethane at 0 - 90℃; for 6h; Inert atmosphere; Molecular sieve; | 1 Example 1 At 0 ° C, nitrogen protection, 22.6g o-phenethyl benzoic acid (II) and 2.3g ZSM-5 molecular sieve (silica-aluminum ratio of 25) was added to 250mL of dichloroethane, heated to 90 ° C, reflux heating After stirring for 6 hours, the reaction solution was cooled, filtered under reduced pressure, and washed with 30 mL of dichloroethane twice. The ZSM-5 molecular sieve was recovered, and the filtrate was washed once with saturated brine, dried over anhydrous sodium sulfate and concentrated. 208 g of 10,11-dihydrodibenzo[a,b]cyclohepten-5-one (I) crude product was recrystallized once by adding 60 mL of anhydrous ethanol to obtain 198 g of pure product in a yield of 95%. |
90% | In xylene for 12h; Heating; |
90% | In xylene for 12h; Heating; various solvents, amounts of catalyst and times; other diarylalkane-2-carboxylic acids and acid chlorides; | |
85% | With PPA | |
81% | With 2,4,6-trimethyl-pyridine; oxygen; methylene blue; triphenylphosphine In N,N-dimethyl acetamide at 20℃; for 24h; Irradiation; Green chemistry; | |
With PPA | ||
(i) SOCl2, (ii) polyphosphoric acid; Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92.3% | With N-Bromosuccinimide; benzyl peroxide; In tetrachloromethane; at 85℃; | A mixture of <strong>[1210-35-1]dibenzosuberone</strong> (86 g, 1.0 eq), N-bromosuccinimide (NBS, 106 g, 1.4 eq), and benzyl peroxide (0.7 g, 0.01 eq) in carbon tetrachloride (CCl4, 430 ml) was heated to 85 C. The reaction was monitored by HPLC. After completion of the reaction, the precipitate was separated by filtration and washed with MeOH, then purified by recrystallization. The purified product was concentrated to dryness, whereby a white solid product was obtained in an amount of 144 g and a yield of 92.3%. (0056) The purified product was identified as Intermediate A-1 by a field desorption mass spectroscopy (FD-MS) analysis. FD-MS analysis C15H10Br2O: theoretical value of 366.05 and observed value of 366.05. |
88% | With bromine; In dichloromethane; at 0℃; for 4h;Inert atmosphere; | Example 1. Preparation of 10,11 -di-3-pyridinyl-spiro[(10,11 -dihydro-5H- dibenzo[a,d]cycloheptene-5,9'-fluorene)] (10,11 -DPSDF) (V) (21) To 9-<strong>[1210-35-1]dibenzosuberone</strong> (3.0 g, 14.4 mmol) was added bromine (6.9 g, 43.2 mmol) in dichloro- methane at 0C under nitrogen atmosphere. After being stirred for 4 h, water and dichloromethane were added. The organic phase was separated, washed with brine solution, dried over anhydrous MgSO , filtered and dried to remove the solvents. Purification by recrystallization with ethanol gave 10,1 1 -dibromo[(10,1 1 - dihydro-5H-dibenzo[a,d]cycloheptone)] as a white solid. Yield 88%. 1 H NMR (CDCI3, 300 MHz) δ 8.13-8.1 1 (d, 2H), 7.62-7.50 (m, 4H), 7.45-7.43 (d, 2H), 5.82 (s, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With potassium carbonate; In n-heptane; at 80℃; under 750.075 Torr; for 24h; | General procedure: A magnetic stir bar, 0.5 mmol alcohol and 3 mL n-heptane solvent were added to 20 mL glass tube. Then, 35mg catalyst and 10 mol% of K2CO3 were added. The glass tube containing reaction mixture was f itted withseptum and connected to a balloon containing one bar of air. Then the glass tube was placed into a preheatedaluminum block at 85C. Temperature inside the reaction tube was measured to be 80 oC and this temperaturehas been taken as the reaction temperature. The reaction was allowed to progress under continuous stirringfor the required time at 80 C. Af ter completion of the reaction, the glass tube was cooled down to roomtemperature. Afterwards, the catalyst was f iltered-off and washed with ethyl acetate. The solvent f rom thef iltrate containing the reaction products was removed in vacuum and the corresponding aldehyde/ketone waspurif ied by column chromatography. All products were analyzed by GC-MS and NMR spectroscopy analysis.In the case of yields determined the by GC, 100 μL n-hexadecane was added to the reaction vial containingthe products and diluted with ethyl acetate. Then, the reaction mixture containing catalyst and products wasf iltered through a plug of silica and the filtrate containing product was analyzed by GC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 10% 2: 64% | With sodium hydroxide; di(rhodium)tetracarbonyl dichloride; N-benzyl-N,N,N-triethylammonium chloride In benzene at 55℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With ethyl bromide; magnesium; diethylamine; In diethyl ether; at 5℃; for 2.5h;Heating / reflux; | To a suspension of magnesium (701 mg) in Et2O (7 ml) was slowly added ethylbroniide (2.15 ml). After the formation of the Grignard reagent, the mixture was cooled to 5 0C and a solution of diethylamine (3 ml) in Et2O (5 ml) was slowly added. The mixture was refluxed for 30 Min, cooled to 5 0C and treated with a mixture of commercially available <strong>[1210-35-1]dibenzosuberone</strong> (3 g) and tert-butylacetate (1.95 ml) in Et2O (15 ml). The mixture was heated under reflux for 2 h, cooled to rt and poured onto ice- water containing an excess of NH4Cl. The mixture was extracted with CH2Cl2 (3 x 100 ml), the organic phase dried over MgSO4 and concentrated. The residue was purified by chromatography on silica (EtOAc/cyclohexane, 1 :9) to afford the title compound (3.5 g; 75 %; MNa+ = 347). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | With sulfuric acid; nitric acid; at 75℃; for 0.75h;Cooling with ice; | To an ice-cooled solution of 25 g (0.120 mol) <strong>[1210-35-1]dibenzosuberone</strong> in 120 ml conc. H2SO4, 8 ml of fuming HNO3 in 31ml conc. H2SO4 were added dropwise. After complete addition the solution was warmed at 75 C for 45 min. The solution was then cooled to room temperature and poured onto 700 g of ice. The resulting beige residue was filtered and washed three times with EtOH. Recrystallization from nitromethane gave beige needles (20.2 g, 56%). 1H NMR (300.1 MHz, acetone-d6,): δ (d, 2H, 4JHH = 2.39 Hz, H1), 8.41 (dd, 2H, 3JHH = 8.32 Hz, 4JHH = 2.39 Hz, H2), 7.75 (d, 2H, 3JHH = 8.32 Hz, H3), 3.46 (s, 4 H, H4). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With [(C5Me5)Rh(vinyltrimethylsilane)2] In cyclohexane at 120℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With pyridine; hydroxylamine hydrochloride; In ethanol; for 15h;Reflux; | A mixture of absolute EtOH (600 mL) and pyridine (130 mL) was added to a 1 L round-bottomed flask containing hydroxylamine hydrochloride (84.2 g, 1.2 mol), and dibenzosuberenone (50.0 g, 240mmol). The mixture was stirred and heated to reflux with a heating mantle for 15 h. At this point, TLC showed the complete consumption of starting material (TLC: 5% MeOH in CH2Cl2). Once cooled to ca. 35 C, the reaction mixture was diluted with CH2Cl2 (500 mL) and the organic layer was washed with aq 1 M HCl (3 × 200 mL), followed by brine (200 mL). The organic layer was dried (Na2SO4), filtered, and evaporated to afford a light brown solid; yield: 52.9 g (98%). |
46% | With pyridine; hydroxylamine hydrochloride; In ethanol; for 4h;Reflux; | Step 1: Compound (368) (0604) Ketone (3.0 g, 14.4 mmol), hydroxylamine hydrochloride (3.0 g) and pyridine (3 mL) were mixed in ethanol (3 mL) and the reaction mixture was refluxed for 4 hours. The ethanol and the pyridine were evaporated and the residue was diluted with water. The aqueous layer was extracted twice with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate, filtered and concentrated. The residue was purified by trituration in ethyl acetate (15 mL) and hexanes (5 mL), filtered, washed with hexanes and dried to afford title compound 368 (1.2 g, 46%) as brown solid. MS (m/z): 223 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With aluminum oxide; Ru(OH)x; oxygen In 1,2-dichloro-benzene at 169.85℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
69% | 5-(4-Methoxyphenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol(R2a). n-Butyllithium (2.76 M in hexane, 11.4 mL, 33 mmol) wasadded dropwise to bromo-4-methoxybenzene (5.61 g, 30mmol) in THF, and the reaction mixture was stirred at -80C for 1 hour. Thereaction mixture was added 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one(6.24 g, 30 mmol) and stirred at -80C for 1 hour, and then stirredat room temperature for 24 hours. The reaction was quenched with saturated NH4Cl(60mL) and extracted with CH2Cl2 (3 × 50 mL). Thecombined organic extracts were washed successively with brine (150 mL), dried overMgSO4, and concentrated in vacuo. Purification by silica gel column chromatography using CH3OH/CHCl3(13/87) afforded product R2a (6.55 g, 69.0% yield, white solid). LC-MS: purity >99%, RT 4.34 min, MS (m/z): 339 (M+Na)+.1H -NMR (CDCl3)δ: 8.08-8.06 (2H, m), 7.29-7.20 (4H, m), 7.08 (2H, d, J = 7.3 Hz), 6.94(2H, d, J = 8.8 Hz), 6.75 (2H, d, J = 8.3 Hz), 3.76 (3H, s), 2.96-2.86 (2H, m), 2.76-2.66(2H, m), 2.27 (1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | Stage #1: 1-bromo-4-(4-chlorobenzyloxy)benzene With iodine; magnesium In tetrahydrofuran for 3h; Heating; Stage #2: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one In tetrahydrofuran for 17h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 100 percent / sodium bis(trimethylsilyl)amide / dioxane; tetrahydrofuran / 2 h / Heating 2: 81 percent / aq. HClO4 / diethyl ether / 20 °C 3: 81 percent / NaBH4 / ethanol / 4 h / 20 °C | ||
Multi-step reaction with 2 steps 1: 69 percent / tetrahydrofuran; diethyl ether 2: 58 percent / LiAlH4 / tetrahydrofuran / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: zinc-powder; ethanolic NaOH 2: SOCl2; pyridine; benzene | ||
Multi-step reaction with 2 steps 1: NaOH, Zn / ethanol 2: HCl / toluene | ||
Multi-step reaction with 2 steps 1: NaBH4 2: SOCl2 |
Multi-step reaction with 2 steps 1: sodium tetrahydridoborate / methanol / 2 h / 20 °C 2: dichlorosulfoxide / dichloromethane / 1 h / 0 - 20 °C | ||
Multi-step reaction with 2 steps 1: sodium tetrahydridoborate / isopropanol / 6 h / 20 °C 2: hydrogenchloride / diethyl ether; lithium hydroxide monohydrate / 1.5 h / 20 °C | ||
Multi-step reaction with 2 steps 1: sodium tetrahydridoborate; methanol / 2 h / 0 - 5 °C 2: dichlorosulfoxide / dichloromethane / 12 h / 0 - 30 °C | ||
Multi-step reaction with 2 steps 1: methanol; sodium tetrahydridoborate / 5 h / -5 - 20 °C 2: dichlorosulfoxide / dichloromethane / 20 °C | ||
Multi-step reaction with 2 steps 1: sodium tetrahydridoborate / methanol / 4 h / -5 - 20 °C 2: dichlorosulfoxide / dichloromethane / 20 °C | ||
Multi-step reaction with 2 steps 1.1: sodium tetrahydridoborate / methanol / 3.5 h / -5 - 20 °C 1.2: 1 h 2.1: dichlorosulfoxide / dichloromethane / 20 °C | ||
Multi-step reaction with 2 steps 1: sodium tetrahydridoborate / 0 °C / Inert atmosphere; Reflux 2: N,N-dimethyl-formamide; dichlorosulfoxide / diethyl ether / 0 - 20 °C / Inert atmosphere | ||
Multi-step reaction with 2 steps 1: methanol; sodium tetrahydridoborate / 2 h / 0 - 5 °C 2: dichlorosulfoxide / dichloromethane / 12 h / 0 - 30 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; | i 5-[10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl]-2,4(1H,3H)-pyrimidinedione The subtitle compound was prepared from <strong>[19752-61-5]5-bromo-2,4-bis(1,1-dimethylethoxy)pyrimidine</strong> (example step(i)) (3.5 g) and 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one (2.41 g) according to the method of example 1 step (iii). Purification was by chromatography eluding with 2% ethanol in dichloromethane. Yield 2.17 g. Used directly in the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; sodium hydroxide In methanol; ethanol; chloroform; water; pyrographite | 1.a Preparation of 1-[2-(4,5,10,11-tetrahydro-1H-dibenzo[a,d]cyclohepten-5-yl)ethyl]pyrrolidine (a) A mixture of 208 g of 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one, 2 l of ethanol, 200 g of sodium hydroxide and 300 g of zinc powder is heated to boiling under reflux while stirring for 2 hours. The still warm mixture is filtered over kieselguhr while back-washing with about 1 l of methanol. After concentration of the yellow solution to about 1 l, the thick paste obtained is partitioned between 2 l of chloroform and 1 l of water. The alkaline-aqueous phase is adjusted to pH 3 to 4 with about 400 ml of concentrated hydrochloric acid while cooling with ice and extracted with 1 l of chloroform. The combined chloroform extracts are washed with water until they are neutral and subsequently dried over magnesium sulfate in the presence of a small amount of active carbon. After filtration and concentration of the clear, light yellowish solution, there is obtained 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol as an almost white, crystalline mass with a melting point of 89-91°. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | With methylamine;titanium tetrachloride; In hexane; benzene; | The N-methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-imine was obtained as follows: A solution of 52.5 g of titanium tetrachloride in 300 ml of anhydrous benzene is added slowly, under nitrogen, to a stirred, cooled (ice-bath) mixture of 100 g of 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one, 103 g of methylamine and 1200 ml of anhydrous benzene. After stirring at room temperature for 12 days the mixture is cooled, treated with concentrated aqueous sodium bicarbonate solution and filtered through Celite. The layers of the filtrate are separated, and the benzene layer is dried with magnesium sulfate. Removal of the solvent and crystallization of the residue from 200 ml of hexane gives 95.6 g (88% yield) of N-methyl-10,11-dihydro5H-dibenzo[a,d]cyclohepten-5-imine, mp 89-90. An analytical sample (hexane) also had mp 89-90. Nmr spectrum (in CDCl3): multiplets at τ 2.3-3.2 (8H) and 6.8-7.2 (4H) and singlet at 6.7 (3H). Anal. Calcd. for C16 H15 N: C, 86.84; H, 6.83; N, 6.33; Found: C 87.01; H, 6.63; N, 6.50. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With bromine; acetic acid; In tetrachloromethane; at 20℃; for 1.5h; | Example 1Chiral-Specific Synthesis of (+)-E-10-OH-NTWith reference to FIG. 1A, enantiomerically pure (+)-E-10-OH-NT was synthesized as follows.Synthesis of Compound 2. A solution of bromine (35.0 mL, 679 mmol, 1.40 eq) in carbon tetrachloride (200 mL) was added drop wise into a stirred mixture of 5-Oxo-10,11-dihydro-dibenzo[a,b]cycloheptane (compound 1; 100.0 g, 485 mmol, 1.00 eq) and carbon tetrachloride (400 mL) at room temperature. An additional 200 mL carbon tetrachloride was added to facilitate stirring, and the mixture was stirred for 90 min at room temperature.The mixture was filtered, rinsed with carbon tetrachloride (200 mL) and dried to give 170 g of a tan solid (90% yield). This solid (170 g, 464 mmol, 1.00 eq) was combined with sodium hydroxide (55.7 g, 1.39 mol, 3.00 eq) and the mixture refluxed in methanol (2 L) for 2 hours. The hot solution was filtered and the solid dissolved in dichloromethane (400 mL) and washed with water (300 mL) and brine (200 mL). The organics were concentrated and dried to give 96.24 g of a pale orange solid. The filtrate was left to cool to room temperature overnight and more product precipitated out. The solid was filtered to give 22.2 g of light orange crystals. Combined yield: 88%. 1H NMR (400 MHz, CDCl3) δ 8.16 (d, 1H), 7.93 (m, 2H), 7.79 (s, 1H), 7.68-7.51 (m, 4H), 7.44 (d, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With hydrogen; In tetrahydrofuran; at 20℃; under 760.051 Torr; for 24h; | General procedure: A solution of the substrate (1.00 mmol) in anhydrous THF (15 ml) was transferred into a two-neck round bottom flask containing the purified catalyst (1 g). Reactions were carried out by stirring under atmospheric pressure of H2 at room temperature. The reaction mixture was filtered and the filtrate was evaporated under vacuo. The products were obtained pure. The extent of conversion of the alkenes was determined by 1H NMR spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
34% | With titanium tetrachloride; zinc; In tetrahydrofuran; at 0 - 75℃; for 1.5h; | [00212] Benzyl (4-(10,l l-dihydro-5H-dibenzo[a,d][7]annulen-5- ylidene)cyclohexyl)carbamate. A solution of dibenzosuberone (0.88 mL, 4.90 mmol) and <strong>[16801-63-1]benzyl (4-oxocyclohexyl)carbamate</strong> (1.34 g, 5.40 mmol) in THF (10.0 mL), was treated with Zn powder (1.44 g, 22.1 mmol), cooled to 0 C, and treated slowly and dropwise with TiCl4 (1.22 mL, 11.0 mmol). The mixture was warmed to 25 C, stirred for 30 min, heated to 75 C for 90 minutes, and then cooled to 25 C. The mixture was treated with 1 M aqueous HC1 (5.0 mL), and extracted into ethyl acetate (3 x 50 mL). The combined organic layers were washed with saturated aqueous NaCl (100 mL), dried (Na2S04), and concentrated in vacuo. The residue was dissolved in a minimal amount of CH2C12 and purified by flash chromatography (Si02, 0-20% ethyl acetate -hexanes) to afford the title compound (0.706 g, 34%>) as a white solid. 1H NMR (600 MHz, CDC13) delta 7.40-7.43 (2H, m), 7.36-7.39 (3H, m), 7.15-7.19 (5H, m), 7.12-7.14 (1H, m), 7.08-7.12 (2H, m), [2H, 5.29 (s), 5.13 (d, J= 24.0 Hz), 4.92 (0.5H, d, J= 6.6 Hz), 4.72 (0.5H, d, J= 7.2 Hz), 3.84 (1H, br s), 3.78 (1H, br s), 3.38-3.47 (2H, m), 2.82-2.86 (2H, m), 2.60-2.66 (2H, m), 2.19 (1H, t, J= 12.0 Hz), 2.05-2.12 (lH, m), 2.02 (lH, t, J= 11.4 Hz), 1.52 (1H, qd, J= 10.2, 3.0 Hz), 1.18 (1H, qd, J = + H+], C29H29N02 requires 424.2271). |
34% | With titanium tetrachloride; zinc; In tetrahydrofuran; at 0 - 75℃; for 2h; | A solution of dibenzosuberone (0.88 mL, 4.90 mmol) and <strong>[16801-63-1]benzyl (4-oxocyclohexyl)carbamate</strong> (1.34 g, 5.40 mmol) in THF (10.0 mL), was treated with Zn powder (1.44 g, 22.1 mmol), cooled to 0 C, and treated slowly and dropwise with TiCl4 (1.22 mL, 11.0 mmol). The mixture was warmed to 25 C, stirred for 30 min, heated to 75 C for 90 minutes, and then cooled to 25 C. The mixture was treated with 1 M aqueous HCl (5.0 mL), and extracted into ethyl acetate (3 50 mL). The combined organic layers were washed with saturated aqueous NaCl (100 mL), dried (Na2SO4), and concentrated in vacuo. The residue was dissolved in a minimal amount of CH2Cl2 and purified by flash chromatography (SiO2, 0-20% ethyl acetate-hexanes) to afford the title compound (0.706 g, 34%) as a white solid. 1H NMR (600 MHz, CDCl3) 7.40-7.43 (2H, m), 7.36-7.39 (3H, m), 7.15-7.19 (5H, m), 7.12-7.14 (1H, m), 7.08-7.12 (2H, m), [2H, 5.29 (s), 5.13 (d, J = 24.0 Hz), 4.92 (0.5H, d, J = 6.6 Hz), 4.72 (0.5H, d, J = 7.2 Hz), 3.84 (1H, br s), 3.78 (1H, br s), 3.38-3.47 (2H, m), 2.82-2.86 (2H, m), 2.60-2.66 (2H, m), 2.19 (1H, t, J = 12.0 Hz), 2.05-2.12 (1H, m), 2.02 (1H, t, J = 11.4 Hz), 1.52 (1H, qd, J = 10.2, 3.0 Hz), 1.18 (1H, qd, J = 12.0, 3.6 Hz); LCMS m/z 424.3 ([M + H+], C29H29NO2 requires 424.2). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With tetrabutylammonium perchlorate; triethylamine; In tetrahydrofuran; at 20℃;Inert atmosphere; Electrochemical reaction; | General procedure: A 0.3M solution of Bu4NClO4 in THF (15 mL) was placed in thecathodic chamber of a divided cell (40 mL beaker, 3 cm diameter, 6 cm height)equipped with a lead cathode (5 X 5 cm2), a platinum anode (2 X 1 cm2),and a ceramic cylindrical diaphragm (1.5 cm diameter). A 0.3 M solution of Et4NOTsin DMF (4 mL) was placed in the anodic chamber (inside the diaphragm). 1,3-Dimethylpyrimidine-2,4(1H,3H)-dione(1a) (140 mg, 1.0 mmol), benzophenone (2a) (368mg, 2.0 mmol), TMSCl (0.64 mL, 5 mmol), and TEA (0.70 mL, 5 mmol) were added tothe cathodic chamber. After 400 C of electricity was passed at a constantcurrent of 200 mA at room temperature under nitrogen atmosphere, the catholytewas evaporated in vacuo. The residue was dissolved in diethyl ether (20 mL)and insoluble solid was filtered off. After removal of the solvent in vacuo, the residue was purified by column chromatography on silica gel(hexanes-EtOAc) to give 3a (305 mg) in 77percent yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99.1% | 5-(4-(Trifluoromethyl)phenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol(R2b). n-Butyllithium (2.76M inhexan, 3.80 mL, 10.5 mmol) was added dropwise to bromo-4-(trifluoromethyl)benzene(2.25 g, 10 mmol) in THF, and the reaction mixture was stirred at -80C for 1hour. The reaction mixture was added 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one(28 g, 10 mmol) and stirred at -80C for 1 hour, and then stirred at roomtemperature for 24 hours. The reaction was quenched with saturated NH4Cl(20 mL) and extracted with CH2Cl2 (3 × 30 mL). The combined organic extracts werewashed successively with brine (100 mL), dried over MgSO4, andconcentrated in vacuo. Purification by silica gel column chromatography usingEtOAc/Hexane (20/80) afforded product R2b (3.32 g, 99.1%yield, white solid). LC-MS: purity >99%, RT 4.79 min, MS (m/z): 337 (M-OH)+. 1H-NMR(CDCl3) δ: 8.04 (2H, d, J = 7.8 Hz), 7.49 (2H, d, J= 8.3 Hz), 7.33-7.24 (4H, m), 7.16-7.10 (4H, m), 2.89-2.68 (4H, m), 2.40 (1H,s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | A THF solution of commercially available 1-bromo-4-chlorobenzene (3.83 g, 20.0 mmol) was cooled to -80 C. and a 2.76 mol / L solution of n-BuLi in hexane (7.25 mL, 20.0 mmol) Slowly added.After stirring at the same temperature for 2 hours, a THF solution of commercially available 10,11-dihydro-5H-dibenzo [a, d] cyclohepten-5-one (4.17 g, 20.0 mmol) was added to the reaction solution, And the mixture was stirred for 10 hours. The reaction solution was poured into 1 mol / L hydrochloric acid, extracted with ethyl acetate, and washed with water and saturated brine. After drying over anhydrous magnesium sulfate, the solvent was distilled off, and the resulting residue was purified by silica gel column chromatography,5- (4-chlorophenyl) -10,11-dihydro-5H-dibenzo [a, d] cyclohepten-5-ol as a colorless powder(4.86 g, 15.2 mmol) (yield 76%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | With tetrabutylammonium perchlorate; tetraethylammonium tosylate; triethylamine In tetrahydrofuran; N,N-dimethyl-formamide at 25℃; Electrochemical reaction; Inert atmosphere; stereoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | To a solution of 2,2'-diiodobiphenyl (409 mg, 1.01 mmol) in dry THF (5 mL) was added nBuLi(1.55 M in hexane, 1.55 mL, 2.40 mmol) dropwise over 2 min at -78 C. After stirring at -78 C for 1 h,<strong>[1210-35-1]dibenzosuberone</strong> (432 L, 2.40 mmol) was added to the suspension, and the mixture was warmed to25 C. The resulting solution was stirred for 15 h at 25 C, and then diluted with water. The wholemixture was extracted with EtOAc three times. The combined organic layers were washed with waterand brine, and dried over anhydrous Na2SO4. After filtration, the solvent was concentrated underreduced pressure. The crude product was washed with methanol to give 5 (467 mg) as a white solidwith 81% yield.1H NMR (CDCl3): δ/ppm 8.13 (2H, dd, J = 1.5, 7.6 Hz), 7.25 (2H, dt, J = 1.5, 7.6 Hz), 7.20 (2H, dt,J = 1.5, 7.6 Hz), 7.05 (2H, dd, J = 1.5, 7.6 Hz), 7.02 (2H, dd, J = 1.5, 7.6 Hz), 6.98-6.84 (8H, m), 6.66 (2H,dt, J = 1.5, 7.6 Hz), 6.44 (2H, dt, J = 1.4, 7.5 Hz), 6.00 (2H, dd, J = 1.4, 7.5 Hz), 5.15 (2H, s), 3.07-2.86 (4H,m), 2.70-2.60 (2H, m), 2.48-2.39 (2H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | Stage #1: N-acetyl-3-trifluoromethylbenzenamine With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere; Schlenk technique; Stage #2: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one In tetrahydrofuran; hexane at 20℃; for 12h; Inert atmosphere; Schlenk technique; | |
With n-butyllithium In tetrahydrofuran at -78 - 23℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 70% 2: 11% | Stage #1: piperidine-2,6-dione; 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one With titanium tetrachloride; zinc In tetrahydrofuran at 0℃; for 12h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 0 - 25℃; for 0.25h; | Reductive Coupling of 1a with 2a (Workup a). General procedure: To a solution of 1a (1 mmol), 2a (2 mmol), and zinc powder (4 mmol) in THF (10 mL) was added TiCl4 (2 mmol) dropwise at 0 °C and then the dark blue suspension was stirred for 12 h at this temperature. To the mixture was added 1 M HCl (20 mL) at 0 °C and the mixture was stirred for 15 min at 25 °C. The mixture was extracted with ethyl acetate three times. The organic layer was washed with aqueous NaCl and dried over MgSO4. After the solvent was removed, the residue was purified by column chromatography on silica gel to give 3a-6a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | General procedure: To a solution of 1a (1 mmol), 2a (2 mmol), and zinc powder (4 mmol) in THF (10 mL) was added TiCl4 (2 mmol) dropwise at 0 C and then the dark blue suspension was stirred for 12 h at this temperature. To the mixture was added 1 M HCl (20 mL) at 0 C and the mixture was stirred for 15 min at 25 C. The mixture was extracted with ethyl acetate three times. The organic layer was washed with aqueous NaCl and dried over MgSO4. After the solvent was removed, the residue was purified by column chromatography on silica gel to give 3a-6a. The reductive coupling and following workup with 1 M HCl was carried out as described above. The crude product mixture and p-TsOH (10 mg) were dissolved in benzene (10 mL). The solution was refluxed using Dean-Stark apparatus for 30 min. After the solvent was removed in vacuo, the residue was purified by column chromatography on silica gel (hexanes-EtOAc) to give 5a in 80% yield. | |
75% | General procedure: To a solution of 1a (113 mg, 1 mmol), 2a (384 mg, 2 mmol), and zinc powder (0.26 g, 4 mmol) in THF (10 mL) was added TiCl4 (0.22 mL, 2 mmol) dropwise at 0 C and then the dark blue suspension was stirred for 12 h at this temperature. To the mixture was added 1M HCl (20 mL) and the mixture was stirred for 15 min at 25 C. The clear solution was extracted with ethyl acetate three times. The organic layer was washed with aqueous NaCl and dried over MgSO4. After the solvent was removed in vacuo, the residuewas dissolved in benzene (10 mL). The solution was refluxed in the presence of cat. p-TsOH for 30 min using Dean-Stark apparatus.After the solvent was removed in vacuo, the residue was purified by column chromatography on silica gel to give 3a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | Stage #1: N-methylsuccinimide; 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one With titanium tetrachloride; zinc In tetrahydrofuran at 30℃; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 25℃; for 0.25h; Stage #3: With toluene-4-sulfonic acid In toluene for 2h; Reflux; Dean-Stark; | 4.3. Typical procedure for the reductive coupling of 1a with 2a(Table 1, run 1) General procedure: To a solution of 1a (113 mg, 1 mmol), 2a (384 mg, 2 mmol), and zinc powder (0.26 g, 4 mmol) in THF (10 mL) was added TiCl4 (0.22 mL, 2 mmol) dropwise at 0 °C and then the dark blue suspension was stirred for 12 h at this temperature. To the mixture was added 1M HCl (20 mL) and the mixture was stirred for 15 min at 25 °C. The clear solution was extracted with ethyl acetate three times. The organic layer was washed with aqueous NaCl and dried over MgSO4. After the solvent was removed in vacuo, the residuewas dissolved in benzene (10 mL). The solution was refluxed in the presence of cat. p-TsOH for 30 min using Dean-Stark apparatus.After the solvent was removed in vacuo, the residue was purified by column chromatography on silica gel to give 3a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one; methyl succinamate With titanium tetrachloride; zinc In tetrahydrofuran at 25 - 50℃; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 25℃; for 0.25h; | 4.4. Typical procedure for the reductive coupling of 8a with 2a(Table 3, run 1) General procedure: To a solution of 8a (131 mg, 1 mmol), 2a (384 mg, 2 mmol), and zinc powder (0.26 g, 4 mmol) in THF (10 mL) was added TiCl4 (0.22 mL, 2 mmol) dropwise at 25 °C and then the dark blue suspension was stirred for 2 h at this temperature. To the mixture was added 1M HCl (20 mL) and the mixture was stirred for 15 min at 25 °C. The clear solution was extracted with ethyl acetate three times. The organic layer was washed with aqueous NaCl and dried over MgSO4. After the solvent was removed in vacuo, the residue was purified by column chromatography on silica gel to give 9a and10a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With pyridine; hydroxylamine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.9 % | Stage #1: (3-dimethylaminopropyl)-triphenylphosphoniumbromide With sodium hydride In toluene at 10 - 110℃; Inert atmosphere; Stage #2: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one In toluene at 105 - 110℃; Inert atmosphere; | 1.1 (1) Synthesis of amitriptyline in route A1: Under nitrogen protection, add (3-dimethylaminopropyl)triphenylphosphine bromide (5.1g, 12mmol) into the three-necked flask, then add toluene (100g, 1085mmol), start stirring, and control the temperature between 10~15°C During this period, 60% sodium hydride (0.6g, 15mmol) was added, and after the addition was completed, the reaction was kept at 10-15°C for 1 hour, and then the temperature was slowly raised to 105-110°C. Dibenzosuberone (2.1 g, 10 mmol) was added, the temperature was raised to 105-110° C. and stirred for 3 hours after dropping, and the temperature was lowered. The temperature was controlled between 30 and 35°C, methanol (0.5g, 16mmol) was slowly added dropwise, and then water (3.6g, 200mmol) was added dropwise. The aqueous layer of the reaction solution was adjusted to pH 8-10 with 30% hydrochloric acid solution, and then the whole was distilled under reduced pressure to dryness to obtain a brown oily substance. The oil was subjected to column chromatography with dichloromethane:methanol=10:1 to obtain a colorless oily liquid, which was amitriptyline (2.3 g, 8.3 mmol), and the molar yield was 82.9%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79.3 % | Stage #1: [3-(dimethylamino)propyl]triphenylphosphonium bromide hydrobromide With sodium hydride In toluene at 10 - 110℃; Inert atmosphere; Stage #2: 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one In toluene at 105 - 110℃; Inert atmosphere; | 1.2 (2) Synthesis of amitriptyline in route A2: Under nitrogen protection, add (3-dimethylaminopropyl)triphenylphosphine bromide hydrobromide (6.1g, 12mmol) into the three-necked flask, then add toluene (100g, 1085mmol), start stirring,Control the temperature between 10-15°C, add 60% sodium hydride (12g, 30mmol), keep the reaction at 10-15°C for 1h after the addition, and then slowly raise the temperature to 105-110°C. Dibenzosuberone (2.1 g, 10 mmol) was added, the temperature was raised to 105-110° C. and stirred for 3 hours after dropping, and the temperature was lowered. Control the temperature between 30~35°C), slowly drop into methanol (0.5g, 16mmol), and then drop into water (3.6g, 200mmol). The aqueous layer of the reaction solution was adjusted to pH 8-10 with 30% hydrochloric acid solution, and then the whole was distilled under reduced pressure to dryness to obtain a brown oily substance. The oil was subjected to column chromatography with dichloromethane:methanol=10:1 to obtain a colorless oily liquid, which was amitriptyline (2.2 g, 7.9 mmol), and the molar yield was 79.3%. |
Tags: 1210-35-1 synthesis path| 1210-35-1 SDS| 1210-35-1 COA| 1210-35-1 purity| 1210-35-1 application| 1210-35-1 NMR| 1210-35-1 COA| 1210-35-1 structure
[ 154735-87-2 ]
1-(2-(2-Methylphenethyl)phenyl)ethanone
Similarity: 0.97
[ 10029-00-2 ]
1-Tricyclo(8.2.2.2(4,7))hexadeca-1(13),4,6,10(14),11,15-hexaen-5-yl-ethanone
Similarity: 0.97
[ 113568-84-6 ]
2,3-Dipentylanthracene-9,10-dione
Similarity: 0.94
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