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[ CAS No. 121219-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 121219-12-3
Chemical Structure| 121219-12-3
Structure of 121219-12-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 121219-12-3 ]

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Product Details of [ 121219-12-3 ]

CAS No. :121219-12-3 MDL No. :MFCD00995151
Formula : C11H17BO2 Boiling Point : -
Linear Structure Formula :C5H11C6H4B(OH)2 InChI Key :UZRMPSOGFATLJE-UHFFFAOYSA-N
M.W : 192.06 Pubchem ID :4589191
Synonyms :

Calculated chemistry of [ 121219-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.46
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.46

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 : 0.165 mg/ml ; 0.00086 mol/l
Class : Soluble
Log S (Ali) : -3.77
Solubility : 0.0324 mg/ml ; 0.000169 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.0969 mg/ml ; 0.000505 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 121219-12-3 ]

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 [ 121219-12-3 ]

* 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 [ 121219-12-3 ]

[ 121219-12-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 121219-12-3 ]
  • [ 121554-10-7 ]
  • [ 121554-13-0 ]
  • 2
  • [ 66127-01-3 ]
  • [ 121219-12-3 ]
  • 3-(4-pentyl-phenyl)-[1,10]phenanthroline [ No CAS ]
  • 3
  • [ 38573-88-5 ]
  • [ 121219-12-3 ]
  • [ 121219-17-8 ]
YieldReaction ConditionsOperation in experiment
72.8% With tetrakis(triphenylphosphine) palladium(0); sodium hydrogencarbonate; In N,N-dimethyl acetamide; at 100℃; for 8h;Inert atmosphere; In a 3 L four-necked flask purged with nitrogen, 148.3 g of 4-pentylphenylboronic acid, 102 g of <strong>[38573-88-5]1-<strong>[38573-88-5]bromo-2,3-difluorobenzene</strong></strong>, 5.56 g of tetrakistriphenylphosphine palladium (0) complex and 270 g of hydrogen carbonate Sodium and 750 ml of N, N-dimethylacetamide were added, and the mixture was stirred at 100 ° C. for 8 hours. The completion of the reaction was confirmed with a gas chromatograph (GC), and the system was cooled to room temperature. 1 L of water was added to the reaction system and stirring was carried out, 1 L of heptane was added thereto, and the mixture was vigorously stirred. The organic layer was separated and then extracted twice with 1 L of heptane. After washing the obtained heptane solution twice with 300 ml of water, the solvent was distilled off, and purification was carried out using 250 g of silica gel using heptane as a solvent, to obtain 100 g of the desired product as a colorless transparent liquid . Yield 72.8percent. GC purity 97.7percent. M + 260.
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