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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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Quality Control of [ 22445-41-6 ]

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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   1~11

  • 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 ]
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