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[ CAS No. 591-18-4 ] {[proInfo.proName]}

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Chemical Structure| 591-18-4
Chemical Structure| 591-18-4
Structure of 591-18-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 591-18-4 ]

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Product Details of [ 591-18-4 ]

CAS No. :591-18-4 MDL No. :MFCD00001043
Formula : C6H4BrI Boiling Point : -
Linear Structure Formula :- InChI Key :CTPUUDQIXKUAMO-UHFFFAOYSA-N
M.W : 282.90 Pubchem ID :11561
Synonyms :

Calculated chemistry of [ 591-18-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.86
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.7
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00937 mg/ml ; 0.0000331 mol/l
Class : Moderately soluble
Log S (Ali) : -3.39
Solubility : 0.115 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0181 mg/ml ; 0.0000638 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 591-18-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 591-18-4 ]

* 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 [ 591-18-4 ]

[ 591-18-4 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 591-18-4 ]
  • [ 32316-92-0 ]
  • [ 667940-23-0 ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In tetrahydrofuran; for 24h;Heating / reflux; 2- A. Production of compound 2a; [79] After l-bromo-3-iodobenzene (10 g, 35.35 mmol) and 2-naphthalene bromic acid(5.47 g, 31.82 mmol) were dissolved in anhydrous THF (100 mL), Pd(PPh ) (1.2 g, 1.06 mmol) and 50 mL of 2M K CO aqueous solution were added and then refluxed <n="17"/>for 24 hours. The organic layer was extracted by using ethyl acetate and water was removed with magnesium sulfate. The organic layer was filtered at reduced pressure and concentrated, and the solvent was removed. The resulting substance was purified by using column chromatography and then recrystallized in THF and ethanol to obtain a white solid compound 2a (8.5 g, 85%).[80] MS [M + H] = 283
76% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; for 24h;Inert atmosphere; Reflux; Under an argon gas atmosphere, 243 g (1.41 mol) of 2-naphthaleneboronic acid, 400 g (1.41 mol) of 3-bromoiodobenzene, 3.27 g (28.2 mmol) of tetrakis(triphenylphosphine)palladium(0), 6.4 L of toluene and 3.2 L of aqueous solution of 2M sodium carbonate were added together, and stirred while being refluxed for 24 hours. After the reaction was over, the mixture experienced filtration, through which aqueous phase thereof was eliminated. After organic phase thereof was washed by water and dried with magnesium sulfate, the toluene was distilled away under reduced pressure. Residue thereof was refined by silica-gel column chromatography, such that 303 g of 2-(3-bromophenyl)naphthalene was obtained at an yield of 76%.
  • 2
  • [ 591-18-4 ]
  • [ 570391-20-7 ]
  • 3
  • [ 591-18-4 ]
  • [ 926-62-5 ]
  • [ 139155-55-8 ]
YieldReaction ConditionsOperation in experiment
42% lsobutylmagnesium bromide (2M in diethyl ether, 26.5ml, 53mmol) was added over 30 minutes at room temperature to a solution of 1-bromo-3-iodobenzene (1Og, 35.3mmol) and tetrakis(triphenylphosphine)palladium (0) (1.1 g, 0.954mmol) in toluene (160ml). The reaction mixture became green and the temperature was not allowed to rise above 400C. The reaction mixture was then stirred at room temperature for three hours. Aqueous ammonium chloride solution (160ml) was then added (the reaction became red) and the mixture was extracted with diethyl ether (2x100ml). The organics were washed with more ammonium chloride (100ml), dried over magnesium sulphate and concentrated under reduced pressure. The crude product was then purified by distillation to provide the title compound (boiling point 88C under 25mmHg, 3.2Og, 42%). 1H-NMR (400MHz, CDCI3) : delta = 0.90 (d, 6H), 1.85 (m, 1 H), 2.44 (d, 2H), 7.07 (d, 1 H), 7.14 (t, 1 H)1 7.30 (m, 2H).
  • 4
  • [ 99586-31-9 ]
  • [ 591-18-4 ]
  • [ 1042719-82-3 ]
  • 6
  • [ 56525-79-2 ]
  • [ 591-18-4 ]
  • [ 928050-07-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In hexane; dichloromethane; Example 9 Synthesis of Carbazole Derivative 9 3,6-Diphenylcarbazole (2.80 g, 8.77 mmol), 1-bromo-3-iodobenzene (22.18 g, 87.7 mmol), copper powder (0.279 g) and potassium carbonate (4.85 g) were mixed together, and the mixture was heated in a nitrogen atmosphere at 190° C. for 9 hours. The resultant mixture was cooled to room temperature and diluted with methylene chloride, followed by washing with water and drying, to thereby obtain a pale brown liquid. Next, the obtained liquid is purified through silica gel column chromatography using a solvent mixture of methylene chloride/hexane (2/3 by volume), to thereby obtain 3.59 g of 9-(3-bromophenyl)-<strong>[56525-79-2]3,6-diphenylcarbazole</strong>.
3.59 g With copper; potassium carbonate; at 190℃; for 9h;Inert atmosphere; 3,6-Diphenylcarbazole (2.80 g, 8.77 mmol), 1-bromo-3-iodobenzene (22.18 g, 87.7 mmol), copper powder (0.279 g) and potassium carbonate (4.85 g) were mixed together, and the mixture was heated in a nitrogen atmosphere at 190° C. for 9 hours. The resultant mixture was cooled to room temperature and diluted with methylene chloride, followed by washing with water and drying, to thereby obtain a pale brown liquid. Next, the obtained liquid is purified through silica gel column chromatography using a solvent mixture of methylene chloride/hexane (2/3 by volume), to thereby obtain 3.59 g of 9-(3-bromophenyl)-<strong>[56525-79-2]3,6-diphenylcarbazole</strong>.
  • 7
  • [ 591-18-4 ]
  • [ 626-13-1 ]
  • 3-Bromo-N,N-di-m-tolylaniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; at 100℃; for 12.0h;Inert atmosphere; General procedure: General procedure for the palladium-catalyzed reaction A solution of Pd(OAc)2 (0.8 mg, 0.0036 mmol), Xantphos (2.1 mg, 0.0036 mmol), NaOtBu (51 mg, 0.53 mmol), 1-bromo-4-iodobenzene (1a) (100 mg, 0.35 mmol), and N,N-diphenylamine (2a) (72 mg, 0.43 mmol) in toluene (0.5 mL) was stirred at 100 C for 12 h. The reaction was quenched with H2O, and extracted with CH2Cl2 (3*3 mL). The chemoselectivity (3aa/4aa=92/8) was measured by HPLC analysis using Inertsil ODS-3V. The pure monoaminated product 3aa (99 mg, 86%) was obtained by flash chromatography (hexane/CH2Cl2=97/3) as a white solid.
  • 8
  • [ 56525-79-2 ]
  • [ 591-18-4 ]
  • [3′-(3,6-diphenylcarbazol-9-yl)biphenyl-3-yloxy]methane [ No CAS ]
  • 9
  • [ 591-18-4 ]
  • [ 2914-69-4 ]
  • (-)-(S)-4-(3-bromophenyl)but-3-yn-2-ol [ No CAS ]
  • 10
  • [ 591-18-4 ]
  • [ 1257220-47-5 ]
  • [ 1369587-63-2 ]
YieldReaction ConditionsOperation in experiment
71% With potassium tert-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; for 24h;Inert atmosphere; Reflux; To the reaction flask was added Intermediate 18-4 (10g, 35.3mmol), m-bromo-iodobenzene (12g, 42mmol), potassium tert-butoxide (7.9g, 70.6mmol), palladium acetate (0.3g, 1.3mmol), tri-tert-butylphosphine tetrafluoroborate (0.8g, 2.7mmol) and toluene (150 mL), under nitrogen was heated at reflux for 24 hours, cooled, toluene was removed, dichloromethane was added, washed with water, dried, the crude product by column to give 11g product, yield 71%.
71% With potassium tert-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; for 24h;Reflux; Inert atmosphere; To the reaction flask was added 5,7-dihydro-7,7-dimethyl-indolo[2,1-b]carbazole (10 g, 35.3 mmol), m-bromoiodobenzene (12 g, 42 mmol) , potassium tert-butoxide (7.9 g, 70.6 mmol), palladium acetate (0.3 g), tri-tert-butylphosphine tetrafluoroborate (0.8 g) and toluene (150 mL), heated under reflux for 24 hours under nitrogen and cooled. Remove toluene, add dichloromethane, wash with water,Dry and the crude product was passed through a column to give 11 g of product, yield 71%.
71% With potassium tert-butylate; palladium diacetate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; for 24h;Reflux; Inert atmosphere; To the reaction flask was added 5,7-dihydro-7,7-dimethyl-indolo[2,1-b]carbazole (10 g, 35.3 mmol),M-bromoiodobenzene (12 g, 42 mmol), potassium t-butoxide (7.9 g, 70.6 mmol), palladium acetate (0.3 g),Tri-tert-butylphosphine tetrafluoroborate(0.8g) and toluene (150mL), heated under reflux for 24 hours under nitrogen, cooled, toluene removed,Add dichloromethane, wash with water, dry, and pass the crude product through the column.11 g of product was obtained in a yield of 71%.
  • 11
  • [ 591-18-4 ]
  • [ 57002-01-4 ]
  • [ 1640097-12-6 ]
YieldReaction ConditionsOperation in experiment
93% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 100℃; for 2h; A mixture of <strong>[57002-01-4](E)-(2-cyclohexylvinyl)boronic acid</strong> (0.657 g, 4.27 mmol), 1 -bromo-3- iodobenzene (0.518 mL, 4.06 mmol), tetrakis (0.235 g, 0.203 mmol), and sodium carbonate 10% wt. in water (12.93 g, 12.19 mmol) in 1 ,4-dioxane (20 mL) was stirred for 2.0 hours at 100C, the LCMS showed a complete reaction with a major product (the product did not show desired mass). After cooled to the room temperature, the mixture was diluted with water and extracted with ethyl acetate. The organic extract was dried over anhydrous magnesium sulfate. It was filtered and the filtrate was concentrated. The crude product was purified on the Combiflash eluting with 100% hexanes. The title compound was obtained as clear colorless oil (1 .0 g, 3.77 mmol, 93 % yield). 1H NMR (400 MHz, chloroform-d) delta ppm 1 .13 - 1 .41 (m, 5 H) 1 .71 (m, 1 H) 1 .80 (m, 4 H) 2.10 - 2.20 (m, 1 H) 6.16 - 6.25 (m, 1 H) 6.25 - 6.33 (m, 1 H) 7.12 - 7.21 (m, 1 H) 7.26 (d, J=7.78 Hz, 1 H) 7.32 (d, J=7.78 Hz, 1 H) 7.52 (s, 1 H).
  • 12
  • [ 591-18-4 ]
  • [ 1255308-97-4 ]
  • [ 1369587-34-7 ]
YieldReaction ConditionsOperation in experiment
68% With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate; In toluene; at 100℃; for 18h;Inert atmosphere; Intermediate I-37 (90 g, 329 mmol) was dissolved in toluene (1.0 L) in a nitrogen atmosphere,Here, 1-bromo-3-iodobenzene purchased from the tokyo chemical industry(102 g, 362 mmol), tris (diphenylideneacetone) dipalladium (0) (9.04 g, 9.87 mmol) tris-tert butylphosphine (9.98 g, 49.4 mmol) and sodium tert-butoxide(37.9 g, 395 mmol) were successively added thereto, followed by heating at 100 for 18 hours to reflux. After completion of the reaction, water was added to the reaction mixture, and the mixture was extracted with dichloromethane (DCM)The water was removed with MgSO4, filtered and concentrated under reduced pressure. The thus obtained residueFlash column chromatography to obtain Intermediate I-38 (95.8 g, 68%).
  • 13
  • [ 591-18-4 ]
  • [ 18628-07-4 ]
  • C30H19BrN2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 90℃; for 15h;Inert atmosphere; Under a nitrogen atmosphere (N2 purging), Compound 1G(10 g, 35.48 mmol), 0.6 equivalent of Compound 3A, 0.1 equivalent of CuI, 3.5 equivalents of diaminocyclohexane, and 4.0 equivalents of potassium phosphate were added to 1,4-dioxane(350 ml), and stirred in a 90 C. oil bath. After 15 hours, water was added to the reaction mixture, and extraction was performed. Then, purification was performed using a column using a developing solvent of hexane: MC (3:2) to obtain a white solid 3B(12.93 g. yield 75%).
With potassium phosphate; copper(l) iodide; In 1,4-dioxane; at 90℃; for 12h; In a nitrogen environment and (N2 purging) 5A,0.6 equivalent of 2A, 0.1 equivalent of CuI,3.5 equivalents of diaminocyclohexane,4.0 equivalents of potassium phosphate are added to 1,4-dioxane and stirred in an oil bath at 90 C. Water was added to the reaction mixture after 12 hours, and after extraction with hexane: MC (4: 1) developing solvent, white solid 6A was obtained.
  • 14
  • [ 591-18-4 ]
  • [ 18628-07-4 ]
  • C47H31N5 [ No CAS ]
  • 15
  • [ 870119-58-7 ]
  • [ 591-18-4 ]
  • [ 854952-41-3 ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); silver carbonate; In tetrahydrofuran; at 100℃; for 12h;Sealed tube; Boronate ester (2.00 g, 5.40 mmol), 3-Bromoiodobenzene (1.38 mL, 10.8 mmol),Tetrakis (triphenylphosphine) palladium (0) (0.630 g, 0.540 mmol), Ag 2 CO 3 (2.99 g, 10.8 mmol) and 90 mL of tetrahydrofuran were placed in a 150 mL medium pressure vessel.The mixture was heated and stirred for 12 hours at 100 .The reaction solution was cooled to room temperature,Filtered through celite.The filtrate was concentrated in vacuo,The residue was purified by column chromatography (Hexane: Toluene = 4: 1)Thus,43-2 (9- (3'-bromo- [1,1'-biphenyl] -3-yl) -9H-carbazole) (1.61 g, 75% yield).
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