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[ CAS No. 63619-51-2 ] {[proInfo.proName]}

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Chemical Structure| 63619-51-2
Chemical Structure| 63619-51-2
Structure of 63619-51-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63619-51-2 ]

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Product Details of [ 63619-51-2 ]

CAS No. :63619-51-2 MDL No. :MFCD00096777
Formula : C17H19BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XSGGLCGBXDPDLL-UHFFFAOYSA-N
M.W : 319.24 Pubchem ID :2801388
Synonyms :

Calculated chemistry of [ 63619-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 85.3
TPSA : 9.23 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.91
Log Po/w (XLOGP3) : 6.17
Log Po/w (WLOGP) : 5.69
Log Po/w (MLOGP) : 4.98
Log Po/w (SILICOS-IT) : 5.66
Consensus Log Po/w : 5.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.78
Solubility : 0.000533 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble
Log S (Ali) : -6.15
Solubility : 0.000227 mg/ml ; 0.000000712 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.49
Solubility : 0.0000103 mg/ml ; 0.0000000322 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 63619-51-2 ]

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 [ 63619-51-2 ]

* 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 [ 63619-51-2 ]

[ 63619-51-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
94.4% General procedure: n-BuLi (2.5 M, 7.4 mL, 18 mmol) was added dropwise to a solution of compound 14c (4.5 g, 13 mmol) in MTBE (50 mL) at -20 C under nitrogen atmosphere. After stirring for 2 h, the reaction mixture was cooled to -60 C and was added THF (6 mL). Then, a solution of (i-PrO)3B (6.1 mL, 26 mmol) in MTBE (8 mL) was added dropwise to the resulting mixture and was stirred for 1 h. The reaction mixture was allowed to warm to room temperature, stirred overnight and treated with 2 M HCl (50 mL) for 10 min. The organic layer was separated and the solvent was evaporated under reduced pressure. The residue was added hexane (40 mL) and stirred for 10 min. After filtration, the filter cake was washed by hexane-MTBE (8: 1) to give 15c (3.7 g, yield 91.4%) as white solid.
  • 2
  • [ 5419-55-6 ]
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
91% 31,9 g (0,1 mol) 4-Brom-4'-n-pentoxy[1,1']biphenyl werden unter Stickstoffatmosphaere in 640 ml Tetrahydrofuran geloest, auf -78C gekuehlt und innerhalb von 2 Stunden tropfenweise mit 67 ml (0,11 mol) einer 15%igen Loesung von n-Butyilithium in Hexan versetzt. Dabei wird die Innentemperatur in einem Bereich von -78C bis -65C gehalten. Nach beendeter Zugabe wird die dicke, milchige Suspension weitere 15 Minuten bei -78C geruehrt und im Anschluss daran mit 25,5 ml (0,11 mol) Triisopropylborat innerhalb 15 Minuten bei -78C tropfenweise versetzt. Nach beendeter Boratzugabe erhaelt man eine klare Loesung, welche 15 Minuten bei -78C nachgeruehrt wird. Im Anschluss daran wird das Kaeltebad entfernt und nach 40 Minuten die Loesung mit 100 ml 2N Salzsaeure auf pH 2 gestellt. Die Phasen werden getrennt, die organische Phase mit Wasser und gesaettigter Kochsalzloesung gewaschen und im Anschluss daran werden die Loesungsmittel unter Zusatz von 200 ml Wasser destillativ entfernt. Der ausgefallene Feststoff wird abfiltriert und getrocknet. Man erhaelt 25,8 g (91 %) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure vom Schmelzpunkt 148-150C.
With n-butyllithium; In tetrahydrofuran; Step 2; 4-(4-n-Pentoxyphenyl)phenylboronic acid To a stirred suspension of 4-(4-n-pentoxyphenyl)bromobenzene (1.0 g, 3.13 mmol) in anhydrous tetrahydrofuran (20 ml) at -78 C. under a nitrogen atmosphere was added n-butyllithium in hexanes (2.5M, 1.32 ml, 3.30 mmol). After a period of 15 min, triisopropylborate (760 mul, 3.30 mmol) was added. Stirring at -78 C. was continued for 15 min and then at 25 C. for 40 min. The mixture was acidified with 0.5N HCl (20 mL) and then partitioned between ether (50 ml) and water (40 ml). The organic phase was washed with water (3*) and brine and dried with magnesium sulfate. The solvent was removed in vacuo to give 4-(4-n-pentoxyphenyl)phenylboronic acid (750 mg) as a white solid: 1 H NMR (400 MHZ, DMSO-d6) delta 0.89 (t, 3, J=7.2 Hz), 1.38 (m, 4), 1.72 (m, 2), 3.99 (t, 2, J=6.5 Hz), 6.99 (d, 2, J=8.8 Hz), 7.57 (d, 2, J=8.2 Hz), 7.60 (d, 2, J=8.8 Hz), 7.83 (d, 2, J=8.2 Hz).
  • 3
  • [ 13675-18-8 ]
  • [ 63619-51-2 ]
  • [ 158937-25-8 ]
YieldReaction ConditionsOperation in experiment
64% With potassium acetate; palladium diacetate; tris-(o-tolyl)phosphine; In tetrahydrofuran; methanol; at 0 - 20℃;Inert atmosphere; Example 3 Synthesis of 4-pentyloxy-4'-biphenylboronic acid under nitrogen protection, Add 5g of 4'-bromo-4-n-pentyloxybiphenyl to a 100mL three-necked flask. 88 mg of palladium acetate, 4.6 g of potassium acetate, 144 mg of tris(o-methylphenyl)phosphine and 15 mL of tetrahydrofuran, The ice water bath is cooled to 0-10 C. 1.84 g of tetrahydroxydiboron was dissolved in 10 mL of methanol and added dropwise to the reaction. Stir the reaction at room temperature, After the raw materials disappeared, add 30mL of ethanol to dilute. Filtering, The filter cake was washed with 10 mL of ethanol. The filtrate was spun dry, and then 80 ml of a dichloromethane/water mixed solvent (1:1) was added and hot-battered at 40 C for 1 h. After cooling to room temperature, suction filtration, The filter cake was washed sequentially with 5 mL of water and 5 mL of dichloromethane. Drying at 50 C under vacuum gave 2.84 g of a white solid. The yield was 64%.
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