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[ CAS No. 781-17-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 781-17-9
Chemical Structure| 781-17-9
Structure of 781-17-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 781-17-9 ]

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Product Details of [ 781-17-9 ]

CAS No. :781-17-9 MDL No. :MFCD00267195
Formula : C16H14 Boiling Point : -
Linear Structure Formula :- InChI Key :XDFUNRTWHPWCKO-UHFFFAOYSA-N
M.W : 206.28 Pubchem ID :69906
Synonyms :

Calculated chemistry of [ 781-17-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.51
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 5.44
Log Po/w (SILICOS-IT) : 5.15
Consensus Log Po/w : 4.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.28
Solubility : 0.0108 mg/ml ; 0.0000522 mol/l
Class : Moderately soluble
Log S (Ali) : -3.85
Solubility : 0.0293 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.02
Solubility : 0.000196 mg/ml ; 0.000000951 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.38

Safety of [ 781-17-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 781-17-9 ]

* 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 [ 781-17-9 ]

[ 781-17-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 129-00-0 ]
  • [ 781-17-9 ]
YieldReaction ConditionsOperation in experiment
90% With palladium 10% on activated carbon; hydrogen; In tetrahydrofuran; methanol; at 90℃; under 7500.75 Torr; for 168h;Autoclave; A solution of pyrene 1 (2.5 g, 12.2 mmol) in a THF:MeOH mixture (1:5) (60 mL) was hydrogenated over 10 % Pd/C (850 mg) in an autoclave at 90C and with H2, at 10 Bar, for 7 days. The reaction mixture was filtered through Celite and washed several times with THF. The filtrate was concentrated, then diluted with dichloromethane (2 x 25 mL) and washed with water (2 x 50 mL) and brine. The organic extract was dried over anhydrous MgSO4, filtered, and evaporated. The crude residue was crystallized from DCM:EtOH (1:9) to give the product as a shiny white crystalline solid (2.26 g, 10.9 mmol, 90 %); mp. 129-131C (lit,14 mp 133C); 1H NMR (400 MHz, CDCl3): δ 7.11 (m, 6H), 2.91 (s, 8H); EIMS calculated for [C16H14]: 206.11; Found: 206.10; 1,2,3,6,7,8-Hexahydropyrene 3 (present in the mixture): 1H NMR (400 MHz, CDCl3): δ 7.14 (s, 4H), 3.09 (d, 8H, J=5.3Hz), 2.07 (d, 4H, J=5.0Hz).
85% With palladium 10% on activated carbon; hydrogen; for 12h; To the reaction in which 4.04 g (20 mmol) of pyrene was dissolved in 50 ml of MC, 100 mg (0.2 mmol) of 10% palladium was added.After the reaction solution was stirred under hydrogen gas for 12 hours,Filtration under celite filtered the palladium precipitate and the solvent was removed under vacuum to afford 3.50 g (yield 85%) of intermediate I-12(1).
1Og of pyrene was put into a flask, 500ml of ethyl acetate and 5g of Raney nickel were added thereto, and then the mixture solution was stirred under N2 at room temperature for 3 days. The reaction solution was filtered, the solvent was removed from the filtrate, and then the residual solid was dried. The dried solid was put into a flask, 250ml of ethanol and 0.15g of Pd/C were added thereto, and then the mixture solution was reacted at a pressure of 45psi H2 for 6 days. The reaction solution was filtered, the solvent was removed from the filtrate, and then the residual solid was dried to obtain 8g of tetrahydropyrene.GC-Mass (theoretical value: 206.11g/mol, measured value: 206g/mol)
With hydrogen;5%-palladium/activated carbon; In decalin; at 160℃; under 51490.1 Torr; for 21h; Into an autoclave, 195 g of pyrene (available from HIROSHIMA WAKO Co., Ltd.), 1 liter of decaline (available from HIROSHIMA WAKO Co., Ltd.) and 78 g of 5% palladium carbon (available from HIROSHIMA WAKO Co., Ltd.) were placed, and the reaction was allowed to proceed at 160C for 21 hours under a hydrogen pressure of 70 kg/cm2. After the reaction was completed, the catalyst was separated by filtration and washed with 3 liters of chloroform. Then, chloroform was removed under a reduced pressured, and the remaining decaline solution was cooled with ice. The formed crystals were separated by filtration, washed with ethanol and dried, thereby obtaining 130 g of crystals.The obtained crystals in an amount of 126 g was suspended in 6.3 liters of purified water, and 2 g of ferric chloride monohydrate (available from HIROSHIMA WAKO Co., Ltd.) was added to the suspension. Then, an aqueous solution obtained from 30 milliliter of bromine and 3 liters of purified water was added dropwise at the room temperature over 4 hours. The reaction was then allowed to proceed at the room temperature for 12 hours. The formed crystals were separated by filtration, washed with water and ethanol and dissolved into 3 liters of chloroform. The resultant solution was washed with an aqueous solution of sodium hydrogencarbonate and water and dried with anhydrous magnesium sulfate, and the solvent was then removed. To the obtained residue, 1.5 liters of hexane was added. The formed crystals were separated by filtration, and 71.5 g of the crystals were obtained. Since m/z=286 and 284 in the field desorption mass analysis (FD-MS) of the obtained compound, which corresponded to C10H12Br=285, the compound was identified to be 4,5,9,10-tetrahydro-2-bromopyrene (the yield: 41%).

  • 2
  • [ 6628-98-4 ]
  • [ 781-17-9 ]
  • 3
  • [ 781-17-9 ]
  • [ 129-00-0 ]
  • 5
  • [ 781-17-9 ]
  • [ 10549-27-6 ]
YieldReaction ConditionsOperation in experiment
41% With bromine;iron(III) chloride; In water; at 20℃; for 16h; Into an autoclave, 195 g of pyrene (available from HIROSHIMA WAKO Co., Ltd.), 1 liter of decaline (available from HIROSHIMA WAKO Co., Ltd.) and 78 g of 5% palladium carbon (available from HIROSHIMA WAKO Co., Ltd.) were placed, and the reaction was allowed to proceed at 160C for 21 hours under a hydrogen pressure of 70 kg/cm2. After the reaction was completed, the catalyst was separated by filtration and washed with 3 liters of chloroform. Then, chloroform was removed under a reduced pressured, and the remaining decaline solution was cooled with ice. The formed crystals were separated by filtration, washed with ethanol and dried, thereby obtaining 130 g of crystals. The obtained crystals in an amount of 126 g was suspended in 6.3 liters of purified water, and 2 g of ferric chloride monohydrate (available from HIROSHIMA WAKO Co., Ltd.) was added to the suspension. Then, an aqueous solution obtained from 30 milliliter of bromine and 3 liters of purified water was added dropwise at the room temperature over 4 hours. The reaction was then allowed to proceed at the room temperature for 12 hours. The formed crystals were separated by filtration, washed with water and ethanol and dissolved into 3 liters of chloroform. The resultant solution was washed with an aqueous solution of sodium hydrogencarbonate and water and dried with anhydrous magnesium sulfate, and the solvent was then removed. To the obtained residue, 1.5 liters of hexane was added. The formed crystals were separated by filtration, and 71.5 g of the crystals were obtained. Since m/z=286 and 284 in the field desorption mass analysis (FD-MS) of the obtained compound, which corresponded to C10H12Br=285, the compound was identified to be 4,5,9,10-tetrahydro-2-bromopyrene (the yield: 41%).
  • 9
  • [ 129-00-0 ]
  • [ 6628-98-4 ]
  • [ 781-17-9 ]
  • [ 53076-44-1 ]
  • 11
  • [ 129-00-0 ]
  • [ 781-17-9 ]
  • [ 53076-44-1 ]
  • [ 126188-35-0 ]
  • 1,2,3,3a,4,5,5a,6,7,8,9,10-Dodecahydro-pyrene [ No CAS ]
  • 13
  • [ 4885-02-3 ]
  • [ 96290-39-0 ]
  • [ 781-17-9 ]
  • [ 68907-14-2 ]
  • 14
  • [ 96290-39-0 ]
  • [ 781-17-9 ]
  • [ 68907-14-2 ]
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