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[ CAS No. 75714-59-9 ] {[proInfo.proName]}

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Chemical Structure| 75714-59-9
Chemical Structure| 75714-59-9
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Quality Control of [ 75714-59-9 ]

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Product Details of [ 75714-59-9 ]

CAS No. :75714-59-9 MDL No. :MFCD04038415
Formula : C22H16Br2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 472.17 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 75714-59-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.09
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 115.27
TPSA : 18.46 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.94
Log Po/w (XLOGP3) : 7.37
Log Po/w (WLOGP) : 7.2
Log Po/w (MLOGP) : 5.63
Log Po/w (SILICOS-IT) : 6.98
Consensus Log Po/w : 6.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.78
Solubility : 0.0000078 mg/ml ; 0.0000000165 mol/l
Class : Poorly soluble
Log S (Ali) : -7.59
Solubility : 0.0000122 mg/ml ; 0.0000000259 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.08
Solubility : 0.0000000395 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.81

Safety of [ 75714-59-9 ]

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

Application In Synthesis of [ 75714-59-9 ]

* 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 [ 75714-59-9 ]

[ 75714-59-9 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 35294-28-1 ]
  • [ 75714-59-9 ]
YieldReaction ConditionsOperation in experiment
GA06 (12.6 mmol) obtained in Synthetic example 1 and 200 mL of diethyl ether were put in a three-necked round bottom flask, n-BuLi (37.4 mmol) and TMEDA (30 mmol) were added at room temperature, and the reaction mixture was stirred for 3 hours. The reaction mixture was cooled to -78C. A solution prepared by dissolving bromine (177 mmol) in 50 mL of diethyl ether was added dropwise. The mixture was stirred for 4 hours. Then, an aqueous sodium thiosulfate solution was added to quench the reaction. The mixture was extracted with diethyl ether three times. The extract was washed with a saturated aqueous sodium chloride solution followed by dehydration over anhydrous sodium sulfate. After the dehydration, the extract was filtered. After distilling the solvent away under a reduced pressure, the filtrate was purified by means of column chromatography (Hexane:Ethyl acetate (AcOEt)=5:1) to give GA07.
To a solution of 7.8 g (67 mmole) of tetramethylethylenediamine in 500 ml of ether stirred under nitrogen was added 30 ml (72 mmole) of 2.4 M n-butyllithium in hexane. The mixture was stirred at 25 C. for 15 minutes. Next, 10.0 g (31.8 mole) of (R)-2,2'-dimethoxy-1,1'-dinaphthyl was added and the mixture was stirred for 3 hours. The suspension was cooled to -78 C. and 15 ml (0.3 mole) of bromine in 50 ml of pentane was added over a 10 minute period. The suspension was then warmed to 25 C. and after 4 hours. About 300 ml of a saturated solution of sodium sulfate in water was cautiously added. The mixture was stirred for an additional 4 hours and shaken with 1 L of chloroform and 1 L of water. Layers formed which were then separated. The organic layer was dried and evaporated under reduced pressure and the residue was dissolved in 40 ml of hot benzene. This solution was then added to an alumina column suspended in cyclcohexane. Product was eluted from the column with a cyclohexane-benzene mixture to give the desired crude dibromide. The combined fractions of the mixture were recrystallized from 250 ml of methylene chloride-pentane to give 9 g of (R)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-dinaphthyl m.p. 174-175 C.
  • 2
  • [ 75714-59-9 ]
  • phenylmagnesium bromide [ No CAS ]
  • [ 75684-93-4 ]
  • 3
  • [ 75714-59-9 ]
  • 3,3'''-Dibromo-2,2',3'',2'''-tetramethoxy-[1,1';3',2'';4'',1''']quaternaphthalene [ No CAS ]
  • 4
  • [ 75714-59-9 ]
  • [ 78229-16-0 ]
  • [ 78229-13-7 ]
  • C88H64O8 [ No CAS ]
  • 5
  • [ 75714-59-9 ]
  • [ 108894-99-1 ]
  • (Ra)-2,2’-dimethoxy-3,3’-bis(2,4,6-triisopropylphenyl)-1,1’-binaphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
bis(triphenylphosphine)nickel(II) chloride; In diethyl ether; at 20℃; for 24.2833h;Heating / reflux; GA07 (5.0 mM), Ni(PPh3)2Cl2 (0.51 mM, 0.1 eq.) and diethyl ether (50 mL) were put, in this order, in a dried three-necked round bottom flask (200 mL) under nitrogen atmosphere and stirred. 2,4,6-Triisopropylphenyl MgBr prepared separately was added dropwise over 7 minutes or more at room temperature. After the adding dropwise, the mixture was stirred for additional 10 minutes , and was heated and refluxed for 24 hours. After that, the mixture was cooled to 0C. The reaction was quenched by the addition of 1 N hydrochloric acid and stirring. The reaction mixture was extracted with diethyl ether three times. The combined diethyl ether extracts was washed with brine and dried over anhydrous sodium sulfate. After the drying, the extract was filtered. The filtrate was concentrated to give a crude product, which was used in the subsequent step without purification. The crude product obtained in the previous step and dichloromethane (135 mL) were put, in this order, in a dried three-necked round bottom flask (300 mL) under nitrogen atmosphere and stirred at 0C. A mixture prepared by diluting boron tribromide (23.28 mM, 4.6 eq.) with dichloromethane (23 mL) was added dropwise over 15 minutes or more. After that, the mixture was warmed to room temperature and stirred for 16 hours. After the stirring, the mixture was cooled to 0C. The reaction was quenched by the addition of water. The reaction mixture was extracted with dichloromethane three times. The combined dichloromethane extracts was washed with brine and dried over anhydrous sodium sulfate. After the drying, the extract was filtered. The filtrate was concentrated to give a crude product, which was separated and purified by means of column chromatography to give GC10 (2.04 mM, 41%). [α]D27 88.8(c3.03,THF), literature value [α]D 88.0(c3.00,THF). Rf=0.2(Hexane:CH2Cl2=6:1). 1H NMR(400MHz,CDCl3) δ= 7.87(d,2H,J=8.2Hz), 7.77(s,2H), 7.40-7.12(m,10H), 4.92(s,2H), 2.99-2.91 (m,2H), 4.92(dd,1H,J=2.7,8.4Hz), 4.44(d,1H,J=2.7Hz), 3.89(s,3H), 3.69(s,3H), 0.89(s,9H). 13C NMR(100MHz,CDCl3) δ = 150.63, 149.12, 147.80, 147.74, 133.46, 130.63, 130.37, 129.10, 129.04, 128.227, 126.61, 124.52, 123.76, 121.22, 121.15, 113.11, 34.35, 30.89, 30.84, 24.31, 24.29, 24.07, 24.01, 23.92, 23.73. Anal. Calcd for: C,86.91; H,8.46. found: C,86.83; H, 8.31.
  • 7
  • [ 75714-59-9 ]
  • 2,2',3'',2'''-Tetramethoxy-[1,1';3',2'';4'',1''']quaternaphthalene-3,3'''-dicarbaldehyde [ No CAS ]
  • 8
  • [ 75714-59-9 ]
  • (3'''-Hydroxymethyl-2,2',3'',2'''-tetramethoxy-[1,1';3',2'';4'',1''']quaternaphthalen-3-yl)-methanol [ No CAS ]
  • 9
  • [ 75714-59-9 ]
  • C54H42O8 [ No CAS ]
  • 10
  • [ 75714-59-9 ]
  • C56H48O8 [ No CAS ]
  • 11
  • [ 75714-59-9 ]
  • C60H46N4O11 [ No CAS ]
  • 12
  • [ 75714-59-9 ]
  • [ 75684-74-1 ]
  • 13
  • [ 75714-59-9 ]
  • (R)-3,3'-dibromo-1,1'-bi-2-naphthol [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% GA07 (5.77 mmol) obtained in Synthetic example 5 and dichloromethane (55 mL) were put in a three-necked round bottom flask and cooled to 0C. To the solution, A solution prepared by dissolving 7.9 g of Boron tribromide (BBr3, 5.47 mmol) in 20 mL of dichloromethane was added dropwise. After the adding dropwise, the mixture was warmed to room temperature and stirred for additional 5 hours. Then, it was cooled to 0C, and the reaction was quenched by the addition of water. The solution was extracted with dichloromethane three times. The combined extracts was washed with brine and dried over anhydrous sodium sulfate. After the drying, the extract was filtered. The filtrate was concentrated to give solid material, and the obtained solid was separated and purified by means of column chromatography to give GA08 (5.39 mmol, yield: 93%). Rf=0.2(Hexane:CH2Cl2=2:1). 1H-NMR(40OMHz,CDCl3) δ = 8.24(s,2H), 7.80(d,2H,J=8.1 Hz), 7.37(dd,2H,J=8.2,8.1 Hz), 7.29(dd,2H,J=8.2,8.4Hz), 7.09(d,2H,J=8.4Hz), 5.54(s,2H). 13C-NMR(100MHz,CDCl3) δ = 148.01, 132.75, 129.72, 127.56, 127.38, 124.84, 124.62, 114.62, 112.25.
  • 14
  • [ 75714-59-9 ]
  • [ 100-58-3 ]
  • [ 75684-93-4 ]
YieldReaction ConditionsOperation in experiment
63% To a suspension of 7.7 g (16.3 mmol) of <strong>[75714-59-9](R)-3,3'-dibromo-2,2'-dimethoxy-1,1'-dinaphthyl</strong> and 0.6 g (0.92 mmole) of dichlorobis (triphenylphosphine) nickel (II) in 100 ml of ether stirred under nitrogen was added (after 20 minutes) a solution of 45 mmol of phenylmagnesium bromide in 60 ml of ether. The mixture was refluxed for 20 hours, cooled, and shaken with 600 ml each of chloroform and 1 M hydrochloric acid. The organic layer was dried, evaporated, and dissolved in 50 ml of hot benzene and then chromatographed as 300 g of silica gel suspended in benzene. The combined fractions (7 g) were dissolved in 600 ml of methylene chloride and cooled to 0 C. About 26 g (96 mol) of tribromoborane was then added. After being stirred for 26 hours at 25 C., the mixture was cooled to 0 C. and the excess of tribromoborane was decomposed by dropwise addition of water. The mixture was shaken with 300 ml of water and the organic layer was dried, concentrated to 30 ml, and chromatographed in 300 g of silica. Washing the column with benzene-ethyl ether gave 4.4 g (63% overall) of (R)-3,3'-diphenyl-2,2'-dihydroxy-1,1'-dinaphthyl. The compound was recrystalized from methylene chloride-cyclohexane m.p. 197-198 C. 1HNMR(δ), 5.48(s,2H), 7.6 (m.20H).
  • 15
  • [ 21524-34-5 ]
  • [ 75714-59-9 ]
  • (Ra)-2,2’-dimethoxy-3,3’-bis(2,4,6-triisopropylphenyl)-1,1’-binaphthalene [ No CAS ]
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[ 75714-59-9 ]

Chemical Structure| 75714-60-2

A522831[ 75714-60-2 ]

(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthalene

Reason: Optical isomers

; ;