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| 5467-58-3 Chemical Structure| 5467-58-3

Structure of 5467-58-3

Chemical Structure| 5467-58-3

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 5467-58-3

,{[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
Product Citations

Alternative Products

Product Details of [ 5467-58-3 ]

CAS No. :5467-58-3
Formula : C11H9BrO
M.W : 237.09
SMILES Code : COC1=CC=C(Br)C2=C1C=CC=C2
MDL No. :MFCD00155144
InChI Key :XURSAEHRFFSJED-UHFFFAOYSA-N
Pubchem ID :138521

Safety of [ 5467-58-3 ]

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

Computational Chemistry of [ 5467-58-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 10
Fraction Csp3 0.09
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 0.0
Molar Refractivity 58.14
TPSA ?

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

9.23 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.62
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

4.14
Log Po/w (WLOGP)?

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

3.61
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.

3.52
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

3.63
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.5

Water Solubility

Log S (ESOL):?

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

-4.42
Solubility 0.00898 mg/ml ; 0.0000379 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.

-4.04
Solubility 0.0216 mg/ml ; 0.000091 mol/l
Class?

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

Moderately 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

-5.06
Solubility 0.00207 mg/ml ; 0.00000873 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

 High
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

 Yes
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

 Yes
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.

-4.81 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

0.0 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)

 1.42

Application In Synthesis of [ 5467-58-3 ]

* 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 [ 5467-58-3 ]

[ 5467-58-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 3027-21-2 ]
  • [ 5467-58-3 ]
  • methoxy(4-methoxy-1-naphthyl)methylphenylsilane [ No CAS ]
  • 2
  • [ 870774-25-7 ]
  • [ 5467-58-3 ]
  • [ 1303519-13-2 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;tetrakis(triphenylphosphine)palladium (0); In tetrahydrofuran; water; toluene; 3-a. Synthesis of 1-methoxy-4-{4-(naphthalen-1-yl)phenyl}naphthalene 1-Methoxy-4-{4-(naphthalen-1-yl)phenyl} was synthesized as follows. 1-Bromo-4-methoxynaphthalene (25 g, 0.105 mol), 4-(naphthalen-1-yl)phenylboronic acid (30.4 g, 0.137 mol), potassium carbonate (21.9 g, 0.16 mol), tetrakis(triphenylphosphine)palladium(0) (2.4 g, 0.01 mol), water (25 mL), tetrahydrofuran (75 mL) and toluene (75 mL) were stirred in a 250 mL round-bottom flask for 12 hours under reflux. After completion of the reaction, the reaction mixture was cooled to room temperature and extracted with ethyl acetate (300 mL) and water (1000 mL). The organic layer was dried with magnesium sulfate and concentrated under reduced pressure to obtain a solid. The solid was dissolved in hot toluene (400 mL) and then filtered. The filtrate was recrystallized in methanol (800 mL). The resultant solid was filtered and washed with hexane (300 mL) to obtain a product (20 g, 0.055 mol, 52.6%).
  • 3
  • [ 1001-26-9 ]
  • [ 5467-58-3 ]
  • [ 1491168-28-5 ]
YieldReaction ConditionsOperation in experiment
93% With bis(tri-t-butylphosphine)palladium(0); dicyclohexylmethylamine; lithium chloride; In 1,4-dioxane; at 110℃; for 16h;Inert atmosphere; General procedure: A flask containing LiCl (980 mg,23.1 mmol), 2-bromo-4-fluoroanisole (1.0 mL, 7.7 mmol), DCMA (1.8 mL,8.4 mmol) and <strong>[1001-26-9]ethyl 3-ethoxyacrylate</strong> (3.3 mL, 23 mmol) in 1,4-dioxane(20 mL) was degassed by passing a stream of nitrogen through the mixturefor 10 min. Bis(tri-t-butylphosphine) palladium(0) (166 mg, 0.32 mmol) wasadded, and reaction mixture was heated at reflux under nitrogen for 16 h. Thebrown mixture was then cooled and partitioned between ethyl acetate andwater. The layers were separated, and the organic layer was washedsequentially with aqueous NH4Cl and brine, followed by drying over Na2SO4.The mixture was filtered, and the filtrate was concentrated under reducedpressure to give an oil which was purified by flash chromatography on silica(40 g, 10?50percent ethyl acetate in heptane) to afford 22c as an orange oil (1.93 g,92percent) as an inseparable mixture of E- and Z-isomers: 1H NMR (CDCl3, 500 MHz)alkene protons d: 5.21, 5.33 ppm (1:1 ratio); LCMS (ES): 269.2 (MH). HRMSCalcd for C14H17FO: 269.1184. Found: 269.1196.
  • 4
  • [ 1001-26-9 ]
  • [ 5467-58-3 ]
  • [ 1435464-68-8 ]
  • 5
  • [ 5467-58-3 ]
  • [ 3282-99-3 ]
  • C62H54N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
60.5% With palladium diacetate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; sodium t-butanolate; In toluene; at 100 - 108℃; for 10h;Inert atmosphere; The reaction route is as follows:250mL three-necked flask was added 2.66g (0.01mol)1,1-bis (4-aminophenyl) cyclohexane,10.65 g (0.045 mol) of 4-methoxy-1-bromonaphthalene,4.80 g (0.05 mol) sodium tert-butoxide,53g toluene.Nitrogen gas protection 0.09 g (4.0 × 10 -4 mol) of palladium acetate,0.462 g (8.0 × 10 -4 mol) Xantphos,The temperature was raised to 100 C to 108 C and refluxed for 10 hours.Completed the reaction,Add 50g water twice,Dried over anhydrous sodium sulfate,The solvent was removed under reduced pressure to give a tan solid.The above crude product was treated with THF,Ethanol (mass ratio of 3: 6) recrystallization,5.4g white powder was obtained,Yield: 60.5%.
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 5467-58-3 ]

Aryls

Chemical Structure| 854778-42-0

A449360 [854778-42-0]

4-Bromo-1-(bromomethyl)-2-methoxybenzene

Similarity: 0.90

Chemical Structure| 150192-39-5

A113087 [150192-39-5]

(2-Bromo-5-methoxyphenyl)methanol

Similarity: 0.90

Chemical Structure| 27060-75-9

A188395 [27060-75-9]

1-Bromo-4-methoxy-2-methylbenzene

Similarity: 0.89

Chemical Structure| 3401-47-6

A147971 [3401-47-6]

1-Bromo-2-methoxynaphthalene

Similarity: 0.88

Chemical Structure| 38197-43-2

A180897 [38197-43-2]

2-Bromo-1-methoxy-3-methylbenzene

Similarity: 0.86

Bromides

Chemical Structure| 854778-42-0

A449360 [854778-42-0]

4-Bromo-1-(bromomethyl)-2-methoxybenzene

Similarity: 0.90

Chemical Structure| 150192-39-5

A113087 [150192-39-5]

(2-Bromo-5-methoxyphenyl)methanol

Similarity: 0.90

Chemical Structure| 27060-75-9

A188395 [27060-75-9]

1-Bromo-4-methoxy-2-methylbenzene

Similarity: 0.89

Chemical Structure| 3401-47-6

A147971 [3401-47-6]

1-Bromo-2-methoxynaphthalene

Similarity: 0.88

Chemical Structure| 38197-43-2

A180897 [38197-43-2]

2-Bromo-1-methoxy-3-methylbenzene

Similarity: 0.86

Ethers

Chemical Structure| 854778-42-0

A449360 [854778-42-0]

4-Bromo-1-(bromomethyl)-2-methoxybenzene

Similarity: 0.90

Chemical Structure| 150192-39-5

A113087 [150192-39-5]

(2-Bromo-5-methoxyphenyl)methanol

Similarity: 0.90

Chemical Structure| 27060-75-9

A188395 [27060-75-9]

1-Bromo-4-methoxy-2-methylbenzene

Similarity: 0.89

Chemical Structure| 3401-47-6

A147971 [3401-47-6]

1-Bromo-2-methoxynaphthalene

Similarity: 0.88

Chemical Structure| 38197-43-2

A180897 [38197-43-2]

2-Bromo-1-methoxy-3-methylbenzene

Similarity: 0.86

    • <i id="jfgrp"><tr id="jfgrp"></tr></i><button id="jfgrp"><label id="jfgrp"></label></button>