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[ CAS No. 1150-62-5 ] {[proInfo.proName]}

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Chemical Structure| 1150-62-5
Chemical Structure| 1150-62-5
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Product Details of [ 1150-62-5 ]

CAS No. :1150-62-5 MDL No. :MFCD00004965
Formula : C18H13N Boiling Point : No data available
Linear Structure Formula :(C6H5)C12H8N InChI Key :-
M.W : 243.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1150-62-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.78
TPSA : 4.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.92
Log Po/w (XLOGP3) : 5.85
Log Po/w (WLOGP) : 4.78
Log Po/w (MLOGP) : 4.4
Log Po/w (SILICOS-IT) : 4.09
Consensus Log Po/w : 4.41

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.71
Solubility : 0.000477 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble
Log S (Ali) : -5.73
Solubility : 0.000458 mg/ml ; 0.00000188 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.66
Solubility : 0.0000537 mg/ml ; 0.000000221 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.52

Safety of [ 1150-62-5 ]

Signal Word:Danger Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1150-62-5 ]

* 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.

  • Downstream synthetic route of [ 1150-62-5 ]

[ 1150-62-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1150-62-5 ]
  • [ 57103-20-5 ]
YieldReaction ConditionsOperation in experiment
100% With N-Bromosuccinimide; at 20℃; for 12h;Inert atmosphere; To a solution of 9-phenyl-9H-carbazole (2.04 g, 8.05 mmol) in CCl3(15 mL) keeping in dark place, NBS (3.29 g, 18.49 mmol) was added three times.The mixture was stirred for 12 h at room temperature. Then, water was added tothe mixture to give a white precipitate. After filtration and drying, theobtained white solid was recrystallized from petroleum. Yield: 100%.
92% With N-Bromosuccinimide; In ethyl acetate; at 20℃; for 52h; First, into a 200-mL Mayer flask were put 3.7 g (15 mmol) of 9-phenyl-9H-carbazole, 5.4 g (30 mmol) of N-bromosuccinimide (abbreviation: NBS), and75 mL of ethyl acetate. At room temperature, this solution was stirred in the air for 52 hours. Then, water was added thereto and this mixture was furtherstirred. An aqueous layer of the mixture was subjected to extraction with ethyl acetate three times. The extracted solution and an organic layer werecombined, the mixture was washed with water and saturated saline, and then magnesium sulfate was added thereto. The obtained mixture was gravityfilteredand the filtrate was concentrated, so that 5.5 g of the target white powder was obtained in a yield of 92%.
90.3% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20 - 25℃; for 24.5h;Inert atmosphere; Under nitrogen protection,N-phenylcarbazole (48.6 g, 0.2 mol) was dissolved in 500 mL DMF (N, N-dimethylformamide) in a 1 L three-necked flask,NBS (N-bromosuccinimide, 78.3 g, 0.44 mol) was slowly added to the reaction system at a temperature of 20 to 25 C,0.5h plus completed.The reaction system was stirred at 20-25 C for 24 hours.After completion of the reaction to the reaction systemAn aqueous solution of sodium sulfite (500 mL, 0.05 mol / L) was added,Quenching reaction,Filter cake,After washing with deionized water,Crystallization is carried out with toluene or absolute ethanol,To give a white solid,Namely the intermediate C01-a,The yield was 90.3%.
90% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20 - 25℃; for 24.5h;Inert atmosphere; Under nitrogen protection,N-phenylcarbazole (48.6 g, 0.2 mol) was dissolved in 500 mL of DMF (N, N-dimethylformamide) in a 1 L three-necked flask,To the reaction system was slowly added NBS (N-bromosuccinimide, 78.3 g, 0.44 mol) as a solid at a controlled temperature of 20-25 C,0.5h plus completed.The reaction system was incubated at 20-25 C for 24 hours with stirring.After completion of the reaction, an aqueous solution of sodium sulfite (500 mL, 0.05 mol / L) was added to the reaction system,The reaction mixture was quenched and the filter cake was suction filtered to obtain a cake. The residue was washed with deionized water and then crystallized from toluene or absolute ethanol to give a white solid, which was 3,6-dibromo-N-phenylcarbazole in 90% yield.
87% With N-Bromosuccinimide; In chloroform; at 20℃; for 3h; Preparation of Structural Formula 1B; The Structural Formula 1A (13.2 g, 54.3 mmol) was dissolved in chloroform (300 ml), and N-bromo succinimide (20.3 g, 114.0 mmol)) was added thereto, and agitated for 3 hours at normal temperature. Distilled water was put into the reaction solution, the termination of the reaction was carried out, and the organic material layer was extracted. The reaction solution was concentrated, and recrystallized with EtOH to obtain the Structural Formula 1B (18.9 g, yield 87 %). MS: [M+H]+ = 402
87.8% With bromine; acetic acid; In dichloromethane; at 20℃;Cooling with ice; 0.1640 mol of N-phenyl-9H-carbazole was charged into a 2000 ml three-necked flask, washed with 320 ml of acetic acid and 960 ml of dichlorMethane dissolved, placed in ice water bath; slowly dropping 0.3280mol liquid bromine, room temperature reaction overnight,The reaction solution was neutralized with 1.5 L of 1 mol / L aqueous sodium hydroxide solution to the remaining liquid bromine, and the organic phase was separated to obtain an organic phase,Respectively, washed three times with water, liquid to take organic phase, spin dry,Washed with 300 ml PE (60-90), suction filtered, vacuum dried at 55 C,To give the product 3,6-dibromo-9-phenylcarbazole 0.1440 mol, 87.8% yield.
79.04% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 25℃; for 5h; N-bromosuccinimide (15.00 g, 84 mmol, 2.05 eq) is dissolved in 30 ml of dimethylformamide and then slowly added to a flask in which 30 ml of 9-phenyl-9Hcarbazole (10 g, 41 mmol, 1.0 eq) is dissolved in 30 ml of dimethylformamide. After 5 hours of reaction, the reaction product was precipitated with 200 ml of distilled water, filtered and dried to obtain 13.03 g (yield: 79.04%) of the target compound.
64% With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; Example 3 Synthesis of Carbozole-Based (2-Arm) Fluorescent Molecular Rotor (0310) RRN 38Preparation of 3,6-dibromo-9-phenyl-9H-carbazole (0311) 9-phenyl-9H-carbazole (0.3 g, 1.23 mmol, 1 eq.) was dissolved in DMF. N-Bromosuccinimide (0.44 g, 2.47 mmol, 2 eq.) was then added slowly and the resultant mixture was allowed to stir at room temperature overnight. The reaction mixture was then poured into brine and extracted with DCM. The organic extracts were then dried with Na2SO4 and concentrated. Crude product was then re-precipitated with methanol and THF gave white solids as 3,6-dibromo-9-phenyl-9H-carbazole (0.32 g, 64%). (0312) 1H NMR (CDCl3, 400 MHz) delta 7.24 (s, 1H), 7.48-7.52 (m, 5H), 7.59-7.64 (m, 2H), 8.20 (d, 2H, J=2.0 Hz). 13C NMR (100 MHz, CDCl3) delta 140.1, 137.0, 130.3, 129.5, 128.3, 127.2, 124.1, 123.4, 113.2, 111.7.
56.9% With bromine; In dichloromethane; acetic acid; Example 11 3,6-Dibromo-9-phenylcarbazole 9-Phenylcarbazole (2.000 g, 8.220 mmol) was suspended in 15 mL glacial acetic acid in a 125 ml 3-neck round bottom flask equipped with an addition funnel and a condenser. The reaction was under N2 blanket. Bromine (0.880 ml, 17.262 mmol) mixed with 15 mL glacial acetic acid was added dropwise and stirred at 0 C. Upon completion of the addition the reaction was allowed to warm to room temperature and stirred for about 5 hours. Dichloromethane (100 mL) was added, and stirred vigorously until all the solids dissolved. Two phases were separated in the separation funnel. The acid layer was extracted twice with 50 mL dichloromethane. The organic layers were combined and washed with brine until the pH=7. The organic layers were dried over MgSO4 and filtered. Solvent was removed under vacuum. The crude product was then recrystallized from dichloromethane. Yield: 56.9%. M.P.: 162.7-163.6 C.

  • 2
  • [ 1150-62-5 ]
  • [ 33513-42-7 ]
  • [ 87220-68-6 ]
YieldReaction ConditionsOperation in experiment
81% With trichlorophosphate; at 0 - 90℃; for 8h;Inert atmosphere; After dissolving 1eq (42.0g) of intermediate b-1 in 10eq (126g) of DMF and anhydrous, the temperature of the reactor is lowered to 0C, and 1.2eq (31.7g) of phosphoric chloride is slowly added. When the addition is complete, the reaction is completed by heating at 90C for 8 hours under reflux of nitrogen. When the reaction was completed, dichloromethane and distilled water were added for extraction, and the organic layer was dried over magnesium sulfate (MgSO4), filtered, and the filtrate was concentrated under reduced pressure. The organic solution was removed, and the product solid was recrystallized from dichloromethane and nucleic acid by silica gel column with hexane:dichloromethane=7:3 (v/v) to obtain intermediate b-2 (37.9g, Y=81%).
80% With trichlorophosphate; at 0 - 20℃; for 12h;Inert atmosphere; To a mixture of DMF (6.36 mL, 82.02 mmol) and 9-phenyl-9H-carbazole (2g, 8.22 mmol) was added drop wisely POCl3 (9.58 mL, 102.75 mmol) at0 C for over 30 min, then the reaction mixture was stirred at room temperaturefor 12 h and then poured into 100 mL ice water mixture. After filtration, thereaction mixture was extracted with CH2Cl2 then driedover anhydrous MgSO4. After removal of the solvent, the residue waspurified by column chromatography on silica gel using CH2Cl2/petroleum(1:2, v/v) to afford white powder. Yield: 80%. 1H NMR (500 MHz,DMSO, δ): 10.11 (s, 1H), 8.88 (s, 1H), 8.42 (d, J = 7.95 Hz, 1H), 7.99 (d, J= 8.56 Hz, 1H), 7.74 (t, J = 7.86 Hz,7.57 Hz, 2H), 7.68 (d, J = 7.27 Hz,2H), 7.63 (t, J = 7.31 Hz, 7.35 Hz,1H), 7.54 (t, J = 7.81 Hz, 7.50 Hz,1H), 7.49 (d, J = 8.55 Hz, 1H), 7.41(t, J = 7.22 Hz, 8.18 Hz, 2H).
79% POCl3 (2.30 mL, 24.7 mmol) was added dropwise to DMF (14.6 mL,189.0 mmol) under stirring at 0 C. The resulting mixture was stirred at0 C for 4 h and then warmed to room temperature. To this mixture 9-phenyl-9H-carbazole 1 (5.0 g, 20.5 mmol) was added. The reactionmixture was heated to 90 C and stirred for 7 h. The solution was pouredinto an ice-bath, neutralized with sodium bicarbonate and extractedwith DCM (3 × 40 mL). The combined organic layer was dried withanhydrous Na2SO4 and concentrated under reduced pressure. The residueobtained was purified with column chromatography on 100: 200mesh silica gel by using 20% ethyl acetate in n-hexane as the eluent toafford compound 2 as a white solid (4.40 g, 79%).mp 108-110 C; 1H NMR (500 MHz, CDCl3): δ = 7.36-7.41 (distortedq, J = 8.0, 7.0 Hz, 2H), 7.43-7.49 (m, 2H), 7.52-7.56 (m, 3H), 7.65 (t, J= 8.0, 7.5 Hz, 2H), 7.94-7.96 (dd, J = 9.0, 1.5 Hz, 1H), 8.21 (d, J = 8.0Hz, 1H), 8.68 (s, 1H), 10.12 (s, 1H); 13C NMR (125 MHz, CDCl3): δ =110.09, 110.40, 120.65, 121.18, 123.22, 123.58, 123.82, 126.98,127.18, 127.44, 128.32, 129.45, 130.11, 136.71, 141.87, 144.50,191.71; ESI-MS: m/z 272.02 [M + H]+.
75% DMF (43.4 mL) is added to a round-bottomed flask and nitrogen is added and the reaction temperature is adjusted to 0 & lt; 0 & gt; C. Thenphosphoryl chloride (32 g, 200 mmol) is slowly added dropwise and the temperature is raised to room temperature and then stirred for 1 hour. The reaction temperature is adjusted again to 0 C and a solution of 9-phenyl carbazole (2.92 g, 120 mmol) in 1,2-dichloroethane (52 mL) is addeddropwise over 1 hour. After the reaction was completed, the reaction mixture was extracted with ice water and CH 2 Cl 2 , and the obtained organic layer was separatedwith water and subjected to column chromatography using MgSO 4, and recrystallized from ethanol and hexane to obtain 31.4 g 75%) of 3-aldehyde-9-phenyl carbazole (intermediate A).
45% With trichlorophosphate; In 1,2-dichloro-ethane; for 12h;Reflux; Add in dry reaction flaskPOCl3 (0.91 mL, 10 mmol) andDMF (1.5 mL, 20 mmol), stirred at room temperature for 1 h,10 mL of 1,2-dichloroethane was added to obtain reaction solution A.Reaction A was transferred to a constant pressure dropping funnel and added dropwise to 80 mL containing9-Phenyl-9H-carbazole (2.43 g, 10 mmol) in 1,2-dichloroethane.After the addition was complete, the reaction was heated at reflux and stirred for 12 h. Cool to room temperatureThe reaction was slowly poured into 1 L of vigorously stirred deionized water and extracted with DCM.Several layers were combined and washed three times with deionized water. The resulting organic phase was dried over anhydrous MgSO4.After drying, the solid was filtered off, and the resulting filtrate was concentrated using ethyl acetate and petroleum ether as eluents.Column chromatography yields the product as a white solid9-Phenyl-9H-carbazole-3-carbaldehyde (1.22 g, 4.5 mmol), yield 45%.
Phosphorus oxychloride (9.18 mL) was added dropwise to distilled DMF (10 mL) and the mixture of 9-phenyl-9H-carbazole (11.03 g, 45.4 mmol) and DMF (25 mL) were also added dropwise to phosphorus oxychloride/DMF mixture at room temperature. The mixture constant stirring continuously for 2 h at 80C and left at room temperature, after pouring ice water and then neutralized with NaOH up to 7-8 pH, after slowly forming brown precipitate. It has been filtered using methanol and purified by column chromatography (ethyl acetate/hexane). In addition, 9-phenyl-9H-carbazole-2-carbaldehyde (11.53 g) and ethanol (125 mL) were incorporated into a 250 mL flask and then 10 g BrCl was progressively added to the mixture at 75 C (0.5 drop/s) until the reaction was completed. A brown solid (6-bromo-9-phenyl-9H-carbazole-2-carbaldyde) formed and recrystallized by anhydrous ethanol.

  • 3
  • [ 1150-62-5 ]
  • [ 1153-85-1 ]
  • [ 57103-20-5 ]
  • 4
  • [ 657408-07-6 ]
  • potassium phosphate [ No CAS ]
  • [ 1592-95-6 ]
  • [ 5408-56-0 ]
  • [ 1060735-14-9 ]
  • [ 1126522-69-7 ]
  • [ 865-48-5 ]
  • [ 1150-62-5 ]
YieldReaction ConditionsOperation in experiment
With N2;tris-(dibenzylideneacetone)dipalladium(0); Pd2(dba)3; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; hexane; dichloromethane; toluene; A mixture of 9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole (12 g, 32.5 mmol), 3-bromo-9H-carbazole (6.66 g, 27.1 mmol), and potassium phosphate (34.5 g, 162 mmol) in 500 mL of toluene and 50 mL of H2O was bubbled with N2 for 20 min. Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine (0.445 g, 1.083 mmol) and Pd2(dba)3 (0.248 g, 0.271 mmol) were then added, and the mixture was heated to reflux under N2 for 5 h. TLC indicated the reaction was done. The reaction was extracted with dichloromethane and washed with brine and dried with magnesium sulfate. The solution was heated up to boil. Hexane was added. The dichloromethane was boiled off and hexanes volume reached about 1200 mL. Precipitate formed during boiling off dichloromethane. The solution was cooled to room temperature and stirred overnight. The precipitate was filtered and dissolved in THF and ran a short silica gel plug. After dried under vacuum at 60 C., 9.6 g (87%) of product was obtained. Synthesis of Compound 1. A mixture of <strong>[5408-56-0]2-iododibenzo[b,d]furan</strong> (2.59 g, 8.81 mmol), 9-phenyl-9H,9'H-3,3'-bicarbazole (3 g. 7.34 mmol), and sodium t-butoxide (1.764 g, 18.36 mmol) in 200 mL of xylene was bubbled with N2 for 20 min. Dicyclohexyl(2',6'-dimethoxybiphenyl-2-yl)phosphine (0.121 g, 0.294 mmol) and Pd2(dba)3 (0.067 g, 0.073 mmol) were then added, and the mixture was heated to reflux under N2 for 24 h. The mixture was cooled and filtered through Celite. After solvent evaporation, the residue was coated on Celite and purified by column chromatography 3.7 g of product was obtained after column.
  • 5
  • [ 1150-62-5 ]
  • [ 618442-57-2 ]
  • 6
  • [ 1150-62-5 ]
  • [ 33513-42-7 ]
  • [ 110677-45-7 ]
YieldReaction ConditionsOperation in experiment
55% With trichlorophosphate; at 0 - 85℃; for 2h;Inert atmosphere; In an ice-water bath at 0 C, 9-phenyl-9H-carbazole (2.43 g, 10 mmol),Dissolved in 25ml of anhydrous DMF solution, and slowly added 25mL of POCl3.And slowly heated the mixture to 85 C under nitrogen protection for 2h,After cooling to room temperature, the reaction mixture was poured into an ice bath and neutralized with NaOH,It was then extracted with chloroform and dried over anhydrous sodium sulfate.It was separated and purified by silica gel column chromatography, and finally the target product 1b was obtained.1.778 g of a yellow solid with a reaction yield of 55%.
  • 7
  • [ 1150-62-5 ]
  • [ 4885-02-3 ]
  • [ 87220-68-6 ]
  • 8
  • [ 86-74-8 ]
  • [ 583-53-9 ]
  • [ 1150-62-5 ]
  • [ 902518-11-0 ]
YieldReaction ConditionsOperation in experiment
13.8%; 60% With copper(I) oxide; potassium phosphate; N,N`-dimethylethylenediamine; In 5,5-dimethyl-1,3-cyclohexadiene; at 170℃; for 24h;Inert atmosphere; To a 500 mL four-necked round-bottomed flask, a three-way stopcock, a mechanical stirrer, a condenser, and a thermometer were attached, and the inside was purged with nitrogen. To this flask, carbazole (19.4 g, 116. 3 mmol, 1.0 eq.), 1,2-dibromobenzene (54.8 g, 232.6 mmol, 2.0 eq.), xylenes (120 mL), copper (I) oxide (3.3 g, 23.3 mmol, 0.2 eq.), N,N'-dimethylethylenediamine (5.0 mL, 46.5 mmol, 0.4 eq.), and potassium phosphate (54.3 g, 255.9 mmol, 2.2 eq.) were sequentially added, and the obtained suspension was stirred at 170°C for 24 hours. Reaction conversion: 80.2percent. Note that no improvement in conversion was observed, even when the reaction time was extended further. (Post Treatment and Purification) After the reaction mixture had been cooled to room temperature, toluene and a 28percent aqueous ammonia solution were added to the mixture. The mixture was transferred to a separating funnel, shaken and allowed to stand, and the layers were separated. The organic layer was washed five times with a 28percent aqueous ammonia solution (each time the washing was repeated, the blue color of the aqueous layer faded), once with water, and three times with a 1 N aqueous hydrochloric acid solution (hardly soluble black tar was formed in each of the organic layer and the aqueous layer). The organic layer was concentrated, and the obtained residue was purified by conducting silica gel column chromatography (Eluent: n-hexane/toluene=10/1 to 2/1) three times (because column fractions containing by-products were purified repeatedly) to give 22.5 g of title compound (7) as a pale yellow solid. Isolated Yield: 60.0percent. Note that 3.9 g of a by-product, N-phenylcarbazole, was obtained as a colorless solid. Isolated Yield: 13.8percent. 1H NMR (300 MHz, deuterated chloroform (hereinafter, abbreviated as CDCl3)): delta=8.15 (d, J=7.8 Hz, 2H), 7.85 (dd, J=1.5, 8.1 Hz, 1H), 7.56-7.35 (m, 5H), 7.29 (dt, J=0.9, 6.9 Hz, 2H), 7.06 (d, J=8.1 Hz, 2H). 13C NMR (75 MHz, CDCl3): delta=140.8, 136.7, 134.2, 131.1, 130.1, 128.8, 125.9, 123.8, 123.2, 120.3, 120.0, 110.0.
  • 9
  • [ 1150-62-5 ]
  • [ 87220-68-6 ]
  • 10
  • [ 86-74-8 ]
  • [ 583-53-9 ]
  • [ 1150-62-5 ]
  • [ 902518-11-0 ]
  • 9-(2-iodophenyl)-9H-carbazole [ No CAS ]
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