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[ CAS No. 86-76-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86-76-0
Chemical Structure| 86-76-0
Structure of 86-76-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86-76-0 ]

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Product Details of [ 86-76-0 ]

CAS No. :86-76-0 MDL No. :MFCD00092338
Formula : C12H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CRJISNQTZDMKQD-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :6856
Synonyms :

Calculated chemistry of [ 86-76-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.42
TPSA : 13.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.57
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00285 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (Ali) : -4.57
Solubility : 0.00666 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.82
Solubility : 0.000374 mg/ml ; 0.00000151 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.59

Safety of [ 86-76-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86-76-0 ]

* 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 [ 86-76-0 ]

[ 86-76-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 86-76-0 ]
  • [ 10016-52-1 ]
  • 2
  • [ 132-64-9 ]
  • [ 10016-52-1 ]
  • [ 86-76-0 ]
YieldReaction ConditionsOperation in experiment
50% 2,8-dibromo-dibenzofuran (20). The procedure for the synthesis of 19 was followed (1 eq. bromine was used) to prepare 20 from 19 as white crystals in a 50percent yield. 1H NMR (400 MHz, CDCl3, 298 K): delta(ppm) 8.04-8.03 (d, J=2.00 Hz, 2H), 7.60-7.59 (d, J=2.00 Hz, 1H), 7.58-7.57 (d, J=2.00 Hz, 1H), 7.47 (s, 1H), 7.44 (s, 1H).
  • 4
  • [ 86-76-0 ]
  • [ 18628-07-4 ]
  • [ 1158806-96-2 ]
  • 5
  • [ 86-76-0 ]
  • [ 1150114-75-2 ]
  • C21H18N2O [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With tetrakis(triphenylphosphine) palladium(0); tetrabutyl-ammonium chloride; potassium carbonate; In ethanol; water; toluene; at 78℃; for 10.0h;Inert atmosphere; Intermediate IA (3.0g, 12.14mmol), intermediate IP-1 (3.11g, 16.18mmol), tetrakis (triphenylphosphine) palladium (0.70g, 0.61mmol), potassium carbonate (3.36g, 24.28mmol) , Tetrabutylammonium chloride (0.17g, 0.61mmol), toluene (30mL), ethanol (16mL) and deionized water (8mL) were added to the round bottom flask, heated to 78 C under nitrogen protection, and stirred for 10 hours; The reaction solution was cooled to room temperature, toluene (200 mL) was added for extraction, the organic phases were combined, dried over anhydrous magnesium sulfate, filtered, and the solvent was removed under reduced pressure; the resulting crude product was purified by silica gel column chromatography using n-heptane as the mobile phase, and then used The dichloromethane / ethyl acetate system was purified by recrystallization to obtain the intermediate IP-2 (4.22 g, yield 83%
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