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[ CAS No. 22445-41-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22445-41-6
Chemical Structure| 22445-41-6
Structure of 22445-41-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22445-41-6 ]

CAS No. :22445-41-6 MDL No. :MFCD00060659
Formula : C8H9I Boiling Point : -
Linear Structure Formula :IC6H3(CH3)2 InChI Key :ZLMKEENUYIUKKC-UHFFFAOYSA-N
M.W : 232.06 Pubchem ID :140924
Synonyms :

Calculated chemistry of [ 22445-41-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.09
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.71
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 3.83
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.018 mg/ml ; 0.0000777 mol/l
Class : Moderately soluble
Log S (Ali) : -3.4
Solubility : 0.0922 mg/ml ; 0.000397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0172 mg/ml ; 0.0000743 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.64

Safety of [ 22445-41-6 ]

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 [ 22445-41-6 ]

* 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 [ 22445-41-6 ]

[ 22445-41-6 ] Synthesis Path-Downstream   1~19

  • 1
  • (3,5-Dimethylphenyl)(4'-methoxyphenyl)iodonium triflate [ No CAS ]
  • [ 696-62-8 ]
  • [ 461-97-2 ]
  • [ 22445-41-6 ]
  • [ 108-38-3 ]
  • 2
  • [ 22445-41-6 ]
  • copper (I)-cyanide [ No CAS ]
  • [ 22445-42-7 ]
  • 3
  • [ 22445-41-6 ]
  • [ 102664-66-4 ]
  • 1,3,5-Tris[(3,5-dimethylphenyl)phenylamino]benzene [ No CAS ]
  • 4
  • [ 22445-41-6 ]
  • K4[Fe(CN)6] [ No CAS ]
  • [ 22445-42-7 ]
  • 5
  • [ 22445-41-6 ]
  • [ 151-50-8 ]
  • [ 22445-42-7 ]
YieldReaction ConditionsOperation in experiment
15%Chromat. With N,N`-dimethylethylenediamine;copper(l) iodide; In toluene; at 110℃; for 24h; Schlenk tube was charged with CuI (19.5 mg, 0.102 mmol, 20 mol%), KCN (78 mg, 1.20 mmol), evacuated, backfilled with Ar. N, N'-Dimethylethylenediamine (21. 5 [UL,] 0.202 mmol, 20 mol%), 5-bromo-m-xylene (136 [PL,] 1.00 mmol), and toluene (1.0 mL) were added under Ar. The Schlenk tube was sealed with a Teflon valve and the reaction mixture was stirred at 110 [C] for 24 h. Dodecane (internal GC standard, [230] [GEL),] ethyl acetate (2 mL), and 30% aq ammonia (1 mL) were added. A 0.1 mL sample of the supernatant solution was diluted with ethyl acetate (1 mL) and analyzed by GC to provide a 15% yield of 3, 5-dimethylbenzonitrile.
  • 7
  • [ 22445-41-6 ]
  • [ 1450-93-7 ]
  • [ 1403758-14-4 ]
  • 8
  • [ 30982-08-2 ]
  • [ 22445-41-6 ]
  • [ 1417537-35-9 ]
YieldReaction ConditionsOperation in experiment
82% With silver(I) acetate; palladium diacetate; acetic acid; at 50℃; for 12h; General procedure: A mixture of 1a (79 mg, 0.5 mmol), iodobenzene (112 mg, 1.1 equiv), Pd(OAc)2 (6 mg, 5 mol%), AgOAc (92 mg,1.1 equiv), and AcOH (1.5 g, 50 equiv) was heated to 50 C for 5 h. After the aqueous extractive workup and column chromatographic purification process (hexanes/Et2O, 20:1), the product 2a was isolated as a colorless oil, 101 mg (86%). Other compounds were synthesized similarly, and the selected spectroscopic data of unknown compounds 2b, 2e-meta, 2e-ortho, 2h, 3a, 3emeta, 3f, and 3i are as follows.
  • 9
  • [ 22445-41-6 ]
  • [ 172732-52-4 ]
  • [ 24061-10-7 ]
  • 10
  • [ 22445-41-6 ]
  • [ 172732-52-4 ]
  • [ 1355247-46-9 ]
  • 11
  • [ 22445-41-6 ]
  • [ 104190-22-9 ]
  • 1-(2-((3,5-dimethylphenyl)ethynyl)phenyl)ethan-1-one [ No CAS ]
  • 12
  • [ 827-99-6 ]
  • [ 22445-41-6 ]
  • [ 1261919-88-3 ]
  • 13
  • [ 2622-63-1 ]
  • [ 22445-41-6 ]
  • 2-(3',5'-dimethylbiphenyl-2-yl)-1-methyl-1H-benzoimidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With [ruthenium(II)(eta6-1-methyl-4-isopropyl-benzene)(chloride)(mu-chloride)]2; potassium carbonate; triphenylphosphine; In benzene; at 150℃; for 24h;Sealed tube; General procedure: In a 30-mL sealed tube, <strong>[2622-63-1]1-methyl-2-phenylbenzimidazole</strong> (1, 0.25mmol), [RuCl2(p-cymene)]2 (0.0125 mmol), Ph3P (0.075 mmol),K2CO3 (0.50 mmol), and iodoarene (0.25 mmol) were combined inanhydrous benzene (2 mL) under air. The mixture was then stirredat 150 °C for 24 h. The mixture was cooled to r.t., diluted with EtOAc, and filtered through a small pad of Celite. The filtrate was concentrated in vacuo and purified by flash chromatography (silicagel, EtOAc?hexane) to give the analytically pure 2-(biphenyl-2-yl)benzimidazoles.
  • 14
  • potassium hexacyanoferrate(III) trihydrate [ No CAS ]
  • [ 22445-41-6 ]
  • [ 22445-42-7 ]
YieldReaction ConditionsOperation in experiment
90% With potassium phosphate; In N,N-dimethyl-formamide; at 120℃; for 1h; General procedure: Aryliodide (0.5 mmol), K4[Fe(CN)6]3H2O(0.15 mmol), K3PO4 (1.5 mmol) and Pd-BNP (5.3 mg, 0.005 mmol, 1.0 mol%)were taken in a oven dried reaction tube equipped with magnetic pellet. DMF(2.0 mL) was added to the reaction tube and the reaction mixture was stirred at120 C temperature. The reaction was monitored by TLC. After consumption ofthe starting material, the reaction mixture was cooled to room temperature.Crude product was extracted with ethyl acetate (3 10 mL). Then the organicphase was dried over Na2SO4 and concentrated in vacuum. The product waspurified by column chromatography using silica gel.
  • 15
  • [ 381-98-6 ]
  • [ 22445-41-6 ]
  • 1-[(E)-3,3,3-trifluoro-1-propen-1-yl]-3,5-dimethylbenzene [ No CAS ]
  • 16
  • [ 119072-55-8 ]
  • [ 22445-41-6 ]
  • [ 22445-42-7 ]
YieldReaction ConditionsOperation in experiment
98% With copper (II) trifluoroacetate hydrate; palladium diacetate; In dimethyl sulfoxide; at 130℃; for 6h;Sealed tube; Inert atmosphere; General procedure: Aryl iodide (0.7 mmol, 1 equiv), tert-butyl isocyanide (2.1 mmol, 237 muL, 3 equiv), Pd(OAc)2 (0.035 mmol, 8 mg, 5 mol %), Cu(TFA)2*xH2O (1.4 mmol, 405 mg, 2 equiv) and DMSO (2.5 mL) were added to a 15 mL sealed tube, and stirred at 130 C for 4-12 h under nitrogen. After completion of the reaction indicated by TLC, the mixture was extracted with Et2O (510 mL). The combined organic phases was dried over Na2SO4, and concentrated under vacuum. Then the residue was purified by column chromatography on silica gel using petroleum ether (30-60 C)/Et2O as eluant to provide the pure target product.
  • 17
  • [ 22445-41-6 ]
  • [ 498-63-5 ]
  • N-(3,5-dimethylphenyl)-2-hydroxymethylpyrrolidine [ No CAS ]
  • 18
  • [ 506-78-5 ]
  • [ 34907-38-5 ]
  • [ 22445-42-7 ]
  • [ 22445-41-6 ]
  • 19
  • [ 506-78-5 ]
  • [ 22445-41-6 ]
  • [ 22445-42-7 ]
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