成人免费xx,国产又黄又湿又刺激不卡网站,成人性视频app菠萝网站,色天天天天

Home Cart Sign in  
Chemical Structure| 22445-41-6 Chemical Structure| 22445-41-6
Chemical Structure| 22445-41-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 22445-41-6

,{[proInfo.pro_purity]}

4.5 *For Research Use Only !

{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]} Purity: {[proInfo.pro_purity]}

Change View

Size Price VIP Price

US Stock

Global Stock

In Stock
{[ item.pr_size ]} Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • {[ item.pr_size ]}

In Stock

- +

Please Login or Create an Account to: See VIP prices and availability

US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks

  • 1-2 Day Shipping
  • High Quality
  • Technical Support Online Technical Q&A
Product Citations

Alternative Products

Product Details of [ 22445-41-6 ]

CAS No. :22445-41-6
Formula : C8H9I
M.W : 232.06
SMILES Code : CC1=CC(I)=CC(C)=C1
MDL No. :MFCD00060659
InChI Key :ZLMKEENUYIUKKC-UHFFFAOYSA-N
Pubchem ID :140924

Safety of [ 22445-41-6 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 22445-41-6 ] Show Less

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 ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.48
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.71
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

2.91
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.83
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.74
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.33

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-4.11
Solubility 0.018 mg/ml ; 0.0000777 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.4
Solubility 0.0922 mg/ml ; 0.000397 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.13
Solubility 0.0172 mg/ml ; 0.0000743 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.08 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

1.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.64

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   1~25

  • 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 ]
  • 20
  • [ 506-78-5 ]
  • [ 325142-93-6 ]
  • [ 22445-42-7 ]
  • [ 22445-41-6 ]
  • 21
  • [ 773881-43-9 ]
  • [ 22445-41-6 ]
  • 1,3-bis(3,5-dimethylphenyl)-5-octyl-4H-thieno[3,4-c]pyrrole-4,6(5H)-dione [ No CAS ]
  • 22
  • [ 2106-18-5 ]
  • [ 22445-41-6 ]
  • C15H12F4O [ No CAS ]
  • 23
  • [ 1583-59-1 ]
  • [ 22445-41-6 ]
  • C15H12F2O2 [ No CAS ]
  • 24
  • [ 22445-41-6 ]
  • potassium ferrocyanide [ No CAS ]
  • [ 22445-42-7 ]
YieldReaction ConditionsOperation in experiment
95% With C30H24N3OPPd; triethylamine; In N,N-dimethyl-formamide; at 100℃; for 24h; General procedure: IIn a round bottom flask a mixture of aryl halides (5.5mmol),K4Fe(CN)6 (5.5mmol), palladium catalyst, 2a (0.02 mmol), triethylamine (10mmol) and 10 mL DMF was taken and the mixture wasstirred for 24 h under air at 100 C. After reactionwas over the solventwas evaporated and the productwas poured intowater and extractedwith diethyl ether, dried over Na2SO4 and passed through 12// silicacolumn (60-120mesh).Upon evaporation of the ether, pure productswere obtained. The isolated yields of the products obtained fromall the reactions were determined after isolation and characterizedby IR spectroscopy (Fig. S-21) since cyano substituent(mCN 2230 cm1) exhibit very characteristic stretching band.
  • 25
  • [ 22445-41-6 ]
  • [ 607-01-2 ]
  • diphenyl (3,5‐dimethylphenyl) phosphine [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With 1,10-Phenanthroline; In dichloromethane; at 75℃; for 30h;Schlenk technique; Accurately weighed ethyl diphenylphosphine (123 μL, 0.6 mmol),1,10-Phenanthroline (0.4698 g, 2.4 mmol) was added to a 25 mL Schlenk reaction flask.Then 3,5-dimethyl iodobenzene (144 μL, 0.9 mmol) was added and the solvent was dichloromethane (2 mL).The reaction was carried out at 75 C for 30 h. After the reaction,Extract with ethyl acetate/water and dry the organic phase with anhydrous sodium sulfate.The solvent was removed under reduced pressure.Separation of silica gel column using petroleum ether/ethyl acetate as eluentThe yield of the product was 40%.
 

Related Products

Historical Records

Technical Information

Categories