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[ CAS No. 654664-63-8 ] {[proInfo.proName]}

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Chemical Structure| 654664-63-8
Chemical Structure| 654664-63-8
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Product Details of [ 654664-63-8 ]

CAS No. :654664-63-8 MDL No. :MFCD16660186
Formula : C18H13BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PXFBSZZEOWJJNL-UHFFFAOYSA-N
M.W : 272.11 Pubchem ID :59805119
Synonyms :

Calculated chemistry of [ 654664-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 88.79
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 3.06
Log Po/w (SILICOS-IT) : 2.41
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.48
Solubility : 0.00908 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble
Log S (Ali) : -4.32
Solubility : 0.0129 mg/ml ; 0.0000475 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.32
Solubility : 0.000132 mg/ml ; 0.000000484 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 654664-63-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 654664-63-8 ]

* 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 [ 654664-63-8 ]

[ 654664-63-8 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1235873-06-9 ]
  • [ 654664-63-8 ]
  • [ 1235874-98-2 ]
YieldReaction ConditionsOperation in experiment
70% With potassium phosphate;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); In water; toluene;Inert atmosphere; Reflux; Example 6; Synthesis of Compound 39 Step 1. The mixture of 3-chloro-6-bromo-[1]benzothieno[2,3-c]pyridine (1.7 g, 5.8 mmol), triphenylen-2-ylboronic acid (1.6 g, 5.8 mmol), potassium phosphate tribasic (3.7 g, 17 mmol), 200 mL toluene and 10 mL water was prepared and bubbled with nitrogen for twenty minutes. Then the tris(dibenzylideneacetone)dipalladium (53 mg, 0.060 mmol) and 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (96 mg, 0.23 mmol) were added. The mixture was bubbled with nitrogen for another twenty minutes. After refluxed overnight under nitrogen, then reaction mixture was cooled to room temperature and filtered through a silica plug and washed with dichloromethane. The first several portions were discarded since they only contained impurities. The combined filtrate was concentrated to give crude product, which was recrystallized from hot dichloromethane and hexanes to give 1.8 g 3-chloro-6-(2-triphenyleneyl)-[1]Benzothieno[2,3-c]pyridine as yellow solid (4.0 mmol, 70% yield).
  • 2
  • [ 654664-63-8 ]
  • [ 1235873-15-0 ]
  • [ 1235875-81-6 ]
YieldReaction ConditionsOperation in experiment
81% With potassium phosphate;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); In water; toluene;Inert atmosphere; Reflux; Example 7; Synthesis of Compound 59 Step 1. The mixture of 1-chloro-6-(9-carbazole)-[1]benzothieno[2,3-c]pyridine (1.0 g, 1.6 mmol), triphenylen-2-ylboronic acid (0.85 g, 3.1 mmol), potassium phosphate tribasic (1.7 g, 7.8 mmol), 100 mL toluene and 5 mL water was prepared and bubbled with nitrogen for twenty minutes. Then the tris(dibenzylideneacetone)dipalladium (24 mg, 0.030 mmol) and 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (43 mg, 0.10 mmol) were added. The mixture was bubble with nitrogen for another twenty minutes. After refluxed overnight under nitrogen, the reaction was cooled to room temperature and concentrated. The obtained solid was redissolved in 800 mL refluxing toluene and filtered through a thin celite plug. The collected filtrate was concentrated to about 100 mL and then refluxed under nitrogen for one hour. After slowly cooled to room temperature, the precipitation was collected by filtration. The residue was stirred in 100 mL hot mixture of 20% dichloromethane in methanol and stirred overnight after it cooled to room temperature. The residue was collected by filtration and dried under vacuum to provide 1.2 g white solid (2.1 mmol, 81% yield).
  • 3
  • 1-chlorobenzo[4,5]thieno[2,3-c]pyridine [ No CAS ]
  • [ 654664-63-8 ]
  • [ 1235877-04-9 ]
YieldReaction ConditionsOperation in experiment
84% With potassium phosphate;dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); In water; toluene;Inert atmosphere; Reflux; Example 9; Synthesis of Compound 70 Step 1. The mixture of 1-chloro-benzothieno[2,3-c]pyridine (1.0 g, 4.5 mmol), 2-triphenylene-boronic acid (1.25 g, 4.5 mmol), synthesized according to U.S. Provisional Application Ser. No. 60/963,944, potassium phosphate tribasic (3.0 g, 18.0 mmol), 100 mL toluene and 10 mL water was prepared and bubbled with nitrogen for fifteen minutes. Then the tris(dibenzylideneacetone)dipalladium (42 mg, 0.045 mmol) and 2-dicyclohexylphosphino-2',6'-dimethoxybiphenyl (77 mg, 0.18 mmol) were added. The mixture was bubbled with nitrogen for another twenty minutes. After refluxed overnight under nitrogen, the reaction mixture was cooled to room temperature. The product was purified by silical gel chromatography column. 1.5 g (84%) Compound 70 was obtained.
  • 4
  • [ 121-43-7 ]
  • [ 19111-87-6 ]
  • [ 654664-63-8 ]
YieldReaction ConditionsOperation in experiment
57% The intermediates in argon atmosphere (E1) (2.90g, 9 . 44mmol), tetrahydrofuran (80 ml) mixing, cooling to -78 C. Furthermore, by adding n-BuLi (1.60M hexane solution, 6.20 ml, 9 . 91mmol), with 2-hour heating to 0 C. Then again cooling to -78 C, adding trimethoxyborane (2.58g, 24 . 8mmol), at -78 C stirring 20 minutes, with 8 hours warming to room temperature. After the reaction, adding hydrochloric acid aqueous solution (1M, 20 ml), stirring at room temperature 1 hour, extraction with ethyl acetate. The solution after drying with magnesium sulfate, concentrated, in hexane is suspended in the washing, filtering and recycling, got the midbody (E2) (1.46g, 5 . 38mmol, yield 57%).
57% Under an argon atmosphere the intermediate (A2) (2.90g, 9.44mmol), tetrahydrofuran (80mL) were mixed and cooled to -78 deg C. Then, added a solution of n-butyllithium (1.60M in hexanes, 6.20mL, 9.91mmol), 2 hours with heating until it is 0 deg C. Then cooled again to -78 deg.] C, then was added trimethoxy borane (2.58g, 24.8mmol), stirred for 20 minutes at -78 deg.] C after 8 hours with heating until it is room temperature.After completion of the reaction, aqueous hydrochloric acid (1M, 20mL), stirred at room temperature for 1 hour, extracted with ethyl acetate.The solution was dried over magnesium sulfate, concentrated, suspended in hexanes and washed, recovered by filtration, to give intermediate (A3)(1.46g, 5.38mmol, 57% yield)
Preparation of Compound (118)In tetrahydrofuran (280 mL), 1-bromotriphenylene (Compound 117) (10.6 g, 34.5 mmol) was dissolved under nitrogen atmosphere, and n-BuLi (2.5 M in n-hexane) (17.9 mL, 44.9 mmol) was slowly added dropwise thereto at -78 C. After stirring for 1 hour, trimethyl borate (7.2 g, 69 mmol) was added at low temperature, and the mixture was stirred while slowly raising the temperature to 25 C. After stirring for 16 hours, 10 M hydrochloric acid (30 mL) was added thereto. The resultant mixture was stirred for 1 hour, extracted with ethyl acetate (200 mL). The extract was washed with water (200 mL), dried over anhydrous magnesium sulfate, and the organic layer was evaporated under reduced pressure. The solid obtained was recrystallized from hexane (100 mL), and the filtered solid was dried under reduced pressure to obtain Compound (118) (9.0 g, 33.0 mmol).
To a flask including 2-bromotriphenylene, tetrahydrofuran (0.1 M) was added and then cooled to about -78 C. Then, 1.2 eq. of n-butyl lithium (n-BuLi, dissolved in hexane with a concentration of 1.6 M) was added and then stirred for about 30 minutes. 1.2 eq. of methylborate was added at the same temperature, and then, the temperature was gradually increased to ambient temperature. After stirring for about 1 hour, 50 ml of a 1N HCl solution was gradually added and then stirred for about 10 minutes. An organic layer was extracted with ethyl acetate (EA) and washed with distilled water. The product thus obtained was dried with magnesium sulfate (MgSO4) and distilled under a reduced pressure. The residue was recrystallized using ethyl acetate (EA):hexane (Hex) in a ratio of 1:10 to produce a triphenylen-2-ylboronic acid intermediate (Yield 77.4%). The mass of the compound identified using a high resolution mass spectrometer (HRMS) was 271. [HRMS for C18H13BO2 [M]+: calcd: 272.11, found: 271].

  • 5
  • [ 83-53-4 ]
  • [ 654664-63-8 ]
  • [ 1158227-46-3 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;trans-bis(triphenylphosphine)palladium dichloride; In toluene; at 100℃; for 3h; Preparation of Compound (119)Compound (118) (9.2 g, 33.9 mmol), 1,4-dibromonaphthalene (8.8 g 30.8 mmol) and trans-dichlorobistriphenylphosphine palladium (II) (Pd(PPh3)2Cl2 (2.1 g, 3.1 mmol) were dissolved in toluene (300 mL). After adding 2 M sodium carbonate solution (150 mL), the mixture was heated to 100 C., and reacted at the same temperature for 3 hours. The reaction mixture was extracted with dichloromethane (300 mL), and the extract was washed with aqueous sodium chloride solution (300 mL), dried over anhydrous magnesium sulfate, and filtered. After evaporating the organic layer under reduced pressure, the solid obtained was recrystallized from tetrahydrofuran (100 mL) to obtain the desired compound (119) (7.7 g, 17.7 mmol).
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