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[ CAS No. 5122-95-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5122-95-2
Chemical Structure| 5122-95-2
Structure of 5122-95-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5122-95-2 ]

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Product Details of [ 5122-95-2 ]

CAS No. :5122-95-2 MDL No. :MFCD01318102
Formula : C12H11BO2 Boiling Point : -
Linear Structure Formula :(C6H5)C6H4B(OH)2 InChI Key :GOXICVKOZJFRMB-UHFFFAOYSA-N
M.W : 198.03 Pubchem ID :2734315
Synonyms :

Calculated chemistry of [ 5122-95-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.7
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.168 mg/ml ; 0.000849 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.226 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0307 mg/ml ; 0.000155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 5122-95-2 ]

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 [ 5122-95-2 ]

* 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 [ 5122-95-2 ]

[ 5122-95-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 27139-97-5 ]
  • [ 5122-95-2 ]
  • [ 1293372-86-7 ]
YieldReaction ConditionsOperation in experiment
77% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In toluene; for 18h;Inert atmosphere; Heating; Example 4 This example illustrates the preparation of a compound having Formula I, 4',4"-(diphenylmethylene)N,N-bis(3-(biphenylen-1 -yl-4- methyl)phenyl)aniline), Compound 3 below. Compound 3 a. 5-chloro-3'-phenyl-2-methylbiphenyl To a 2 L round bottle flask equipped with reflux condenser, stir bar, nitrogen feed, and oil bath were added <strong>[27139-97-5]2-bromo-4-chlorotoluene</strong> (20.67 g, 98.59 mmol), 3-biphenylboronic acid (20.50 g 103.52 mmol), sodium carbonate (158 mL, 31 5 mmol), Aliquat 336 (4.00 g) and toluene (600 mL). Solution was purged with nitrogen for 20 minutes before addingtetrakis(triphenylphospine)palladium(0) (1 .14 g, 0.98 mmol) and purged for another 10 minute. The reaction was then heated under nitrogen for 18 hour. After cooing to ambient temperature, the organic phase was separated, washed with 1 0percent HCI (200mL), water (200mL) and saturated brine (200mL). This solution was dried with magnesium sulfate (50 g) for 3 hour and the solvent was removed by rotary evaporation. The crude product was filtered, washing with with hexane. Product containing fractions were identified by UPLC and collected. Low boiling point impurities and solvents were removed by Kruger-Rohr distillation to give the product as colorless oil (20.2 g, 77percent).
  • 2
  • [ 10016-52-1 ]
  • [ 5122-95-2 ]
  • [ 1427560-59-5 ]
YieldReaction ConditionsOperation in experiment
60% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; for 16h;Inert atmosphere; Reflux; 2) Synthesis of compound (140-b) [0246] [0247] In a three-neck flask, 10.0g (50.5 mmol) of compound (140-a), 14.8g (45.5 mmol) of compound (140-b), 75 mL of a 2M aqueous sodium carbonate solution, 150 mL of 1,2-dimethoxyethane and 2.92 g (2.53 mmol) of Pd(PPh3)4 were placed. The resulting mixture was refluxed for 16 hours in a nitrogen atmosphere. [0248] After completion of the reaction, the sample solution was transferred to a separating funnel, and extracted with ethyl acetate several times. The resultant was dried with anhydrous magnesium sulfate, filtrated and concentrated. The resulting product was purified by silica gel chromatography (hexane), whereby white solids were obtained. The yield was 12.0g (60percent).
  • 3
  • [ 1333240-17-7 ]
  • [ 5122-95-2 ]
  • 2-(3-biphenyl)-4,5-dimethoxypyrimidine [ No CAS ]
  • 4
  • [ 160199-05-3 ]
  • [ 5122-95-2 ]
  • C22H13ClN2S [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 55℃; for 12.0h;Inert atmosphere; 500 mL roundbottom flask 10.0 g intermediate A (39.2 mmol), the intermediate a-82-1(dealer:. Beijing pure chem ) 7.8 g(39.2 mmol), potassium carbonate 13.5 g (98.0 mmol), tetrakis(triphenylphosphine) palladium 1,4 (0), 2.3 g (2.0 mmol)Dioxane gave after it in 140 mL, 70 mL water, and heated 55 degrees for 12hours under a nitrogen flow. Obtained from this oneThe mixture was filtered, and then the crystallized solid was added to methanol500 mL, dissolved in monochlorobenzene silica gel / CeliteFiltered, to give after removing an appropriate amount of an organic solvent,and recrystallized in methanol and a-82-2 (10.1 g, yield of 69%).
69% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 60℃; for 12.0h;Inert atmosphere; Intermediate B (10.0 g, 39.2 mmol), 3-biphenyl boronic acid (12.1 g, 43.1 mmol), potassium carbonate (13.5 g, 98.0 mmol) and tetrakis(triphenylphosphine) palladium (0) (2.3 g, 43.1 mmol) were added to 140 mE of 1,4-dioxane and 70 mE of water in a 500 mE flask, and the mixture was heated under a nitrogen flow for 12 hours at 60 C. The obtained mixture was added to 500 mE of methanol, andsolid crystallized therein was filtered, dissolved in monochlorobenzene, filtered through silica gel/Celite, and then, afier removing appropriate amount of an organic solvent, recrystallized with methanol to obtain Intermediate B-3-2 (10.1 g, yield of 69%). calcd. C22H13C1N25: C, 70.87; H, 3.51; Cl, 9.51; N, 7.51; S,8.60; found: C, 70.80; H, 3.50; Cl, 9.47; N, 7.49; 5, 8.60.
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