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  
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 36082-50-5 Chemical Structure| 36082-50-5
Chemical Structure| 36082-50-5

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 36082-50-5

,{[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 [ 36082-50-5 ]

CAS No. :36082-50-5
Formula : C4HBrCl2N2
M.W : 227.87
SMILES Code : C1=C(C(=NC(=N1)Cl)Cl)Br
MDL No. :MFCD00127818
InChI Key :SIKXIUWKPGWBBF-UHFFFAOYSA-N
Pubchem ID :289973

Safety of [ 36082-50-5 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301+H311+H331-H314-H317
Precautionary Statements:P261-P280-P301+P310-P305+P351+P338-P310
Class:8(6.1)
UN#:2923
Packing Group:Ⅱ

Calculated chemistry of [ 36082-50-5 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 39.75
TPSA ?

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

25.78 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.98
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

2.82
Log Po/w (WLOGP)?

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

2.55
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.

1.6
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

3.03
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.4

Water Solubility

Log S (ESOL):?

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

-3.52
Solubility 0.0684 mg/ml ; 0.0003 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-3.02
Solubility 0.218 mg/ml ; 0.000957 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

-3.74
Solubility 0.0411 mg/ml ; 0.00018 mol/l
Class?

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

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

 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.

-5.69 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<1.0
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)

 1.79

Application In Synthesis of [ 36082-50-5 ]

* 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 [ 36082-50-5 ]

[ 36082-50-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 36082-50-5 ]
  • [ 140645-23-4 ]
  • [ 1190707-35-7 ]
YieldReaction ConditionsOperation in experiment
97% With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -70 - 20℃; (4.1.1 ) (f?)-te/f-butyl 3-((5-bromo-2-chloropyrimidin-4-ylamino)methyl)piperidine-1- carboxylate. <n="42"/> To a stirred solution of 5-bromo-2,4-dichloropyrimidine (0.25 g, 1.097 mmol) in THF (8 mL) at -700C was added dropwise a solution of (3R)-3-(aminomethyl)-1-(t- butoxycarbonyl)piperidine (3.0 g, 14 mmol) and DIEA (0.248 mL, 1.426 mmol) in THF (50 mL). The reaction mixture was stirred at -700C and then allowed to warm up to room temperature overnight. The reaction mixture was diluted with EtOAc and washed with saturated NH4CI solution (1x) and brine (1x). The organic layer was dried (Na2SO4), filtered and concentrated in vacuo. The crude product was purified by column chromatography (SiO2, heptane/EtOAc; 10% to 50% EtOAc as mobile phase) and the title compound was obtained in 97% yield (0.43 g, 1.067 mmol). LC-MS: peak at 4.03 min., mass [M+H] = 405.
  • 2
  • [ 36082-50-5 ]
  • [ 149423-70-1 ]
  • [ 1192712-36-9 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20.0℃; for 20.0h; To a mixture of 2,4-dichloro-5-bromopyrimidine (244 mg, 1.07 mmol) and benzyl (ls,4s)-4-aminocyclohexylcarbamate (266 mg, 1.07 mmol) in CH3CN (5 mL), DIEA (0.373 <n="192"/>mL, 2.14 mmol) was added. The mixture was stirred at room temperature for 20 h. Water and EtOAc were added. The organic phase was separated, washed with IN HCl, then with 5% NaHCCbeta, dried over Na2SO4, concentrated in vacuo to give benzyl (ls,4s)-4-(5-bromo-2- chloropyrimidin-4-ylamino)cyclohexylcarbamate
  • 3
  • [ 36082-50-5 ]
  • [ 1197953-47-1 ]
  • [ 1407520-11-9 ]
YieldReaction ConditionsOperation in experiment
66% With potassium carbonate;tetra(n-butyl)ammonium hydrogensulfate; In N,N-dimethyl-formamide; at 65℃; for 7.0h; Step 1 : Synthesis of 26A suspension of 5-bromo- 2,4-dichloropyrimidine (2.8 g, 12.3 mmol, 1.0 eq), 2- dimethylphosphonylbenzeneamine (2.08 g, 12.3 mmol, 1.0 eq), K2C03 (2.04 g, 14.8 mmol, 1 .2 eq), and nBu4HS04 (417 mg, 1 .23 mmol, 0.1 eq) in 50 mL of DMF was stirred at 65 °C for 7 hours and cooled to room temperature. After a filtration, the filtrate was evaporated to an oil, which was chromatographed (DCM/MeOH 20: 1 ) to give a yellow solid, 2.9 g, in 66percent yield.
66% With tetrabutylammonium hydrogensulfate; potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 7.0h; A suspension of 5-bromo- 2,4-dichloropyrimidine (2.8 g, 12.3 mmol, 1.0 eq), 2- dimethylphosphonylbenzeneamine (2.08 g, 12.3 mmol, 1.0 eq), K2CO3 (2.04 g, 14.8 mmol, 1.2 eq), and nBu4HS04 (417 mg, 1.23 mmol, 0.1 eq) in 50 mL of DMF was stirred at 65 °C for 7 hours and cooled to room temperature. After a filtration, the filtrate was evaporated to an oil, which was chromatographed (DCM/MeOH 20:1 ) to give a yellow solid, 2.9 g, in 66percent yield.
  • 4
  • [ 36082-50-5 ]
  • [ 5635-98-3 ]
  • 5-bromo-2-chloro-4-(2-(methoxymethyl)phenoxy)pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 80℃; for 0.166667h;Microwave irradiation; Example 273: Preparation of 5-bromo-2-chloro-4-(2-(methoxymethyl)phenoxy)pyrimidine5-Bromo-2,4-dichloropyrimidine (0.150 g, 0.658 mmol), <strong>[5635-98-3]2-(methoxymethyl)phenol</strong> (0.091 g, 0.658 mmol) and N-ethyl-N-isopropylpropan-2-amine (0.1 15 ml, 0.658 mmol) were mixed in acetonitrile (3 ml). The mixture was microwaved at 80 C for 10 min and then concentrated and used as-is. MS calcd for [Ci2H10BrClN2O2+H]+: 328.97, found 328.70.
  • 5
  • [ 36082-50-5 ]
  • [ 162167-97-7 ]
  • 3-[(5-bromo-2-chloropyrimidin-4-ylamino)methyl]piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% 5-Bromo-2,4-dichloro-pyrimidine (2.12 g; 9.33 mmol; 2.00 eq.) was added to a suspension of NaH (134 mg; 5.6 mmol; 1.20 eq.) in THF (16 mL) maintained at 0°C. The reaction mixture was stilTed for 5 mm before the addition of 3-Aminomethyl-piperidine-1- carboxylic acid tert-butyl ester (1.0 g; 4.67 mmol; 1.00 eq.). It was then stilTed at 0°C overnight, diluted with methanol, filtered through a celite pad and concentrated. Purification by flash chromatography on silica (EtOAc:Hexane, gradient from 0 to 100percent then MeOH:DCM, gradient from 0 to 20percent) afforded the title compound in the second eluting fraction as a white powder (587 mg, 3 1percent). 1H NMR (400 MHz, Chloroform-d) oe 8.22 (s, 1H), 4.84 (brs, 1H), 4.37 - 4.12 (m, 2H), 3.25 - 3.09 (m, 2H), 3.03 (m, 1H), 2.99 - 2.86 (m, 1H), 1.90 (m, 2H), 1.81 (m, 1H), 1.67 (m, 1H), 1.46 (s, 9H), 1.32 (m, 1H). LC/MS: 405.0 (M+1).
  • 6
  • [ 36082-50-5 ]
  • [ 135124-71-9 ]
  • 5-(((5-bromo-2-chloropyrimidin-4-yl)oxy)methyl)nicotinonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% To a stirred solution of <strong>[135124-71-9]5-(hydroxymethyl)nicotinonitrile</strong> (0.59 g, 4.3 mmol) in THF (20 mL) at 0C, sodium hydride (0.26 g, 60% in mineral oil, 6.5 mmol) was added and stirred at 0C for 30 minutes. To this mixture, a solution of 5-bromo-2,4- dichloropyrimidine (1.0 g, 4.3 mmol) in THF (5 mL) was added and the reaction mixture was stirred at room temperature for 5 h. After completion, the reaction was quenched with ice cold water (100 mL) and extracted with 10% IPA in chloroform (4 x 100 mL). The combined organic layer was dried over sodium sulphate and concentrated. The crude was purified by column chromatography (silicagel, 100-200) using 5% MeOH in DCM to obtain 5-(((5-bromo-2-chloropyrimidin-4- yl)oxy)methyl)nicotinonitrileas yellow solid (Yield: 1.0 g, 70%). NMR (400 MHz, DMSO-de): delta 5.59 (s, 2H), 8.43 (s, 1H), 8.80 (s, 1H), 9.00 (s, 1H), 9.05 (s, 1H). HPLC purity 214 nm: 97.07%.
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 36082-50-5 ]

Bromides

Chemical Structure| 56181-39-6

A180868 [56181-39-6]

5-Bromo-4-chloropyrimidine

Similarity: 0.85

Chemical Structure| 63931-21-5

A321427 [63931-21-5]

5-Bromo-2,4,6-trichloropyrimidine

Similarity: 0.85

Chemical Structure| 32779-36-5

A107210 [32779-36-5]

5-Bromo-2-chloropyrimidine

Similarity: 0.80

Chemical Structure| 1044767-99-8

A106418 [1044767-99-8]

5-Bromo-4-chloropyrimidin-2-amine

Similarity: 0.76

Chemical Structure| 68797-61-5

A814386 [68797-61-5]

5-Bromo-4,6-dichloropyrimidine

Similarity: 0.75

Chlorides

Chemical Structure| 56181-39-6

A180868 [56181-39-6]

5-Bromo-4-chloropyrimidine

Similarity: 0.85

Chemical Structure| 63931-21-5

A321427 [63931-21-5]

5-Bromo-2,4,6-trichloropyrimidine

Similarity: 0.85

Chemical Structure| 32779-36-5

A107210 [32779-36-5]

5-Bromo-2-chloropyrimidine

Similarity: 0.80

Chemical Structure| 3934-20-1

A108574 [3934-20-1]

2,4-Dichloropyrimidine

Similarity: 0.76

Chemical Structure| 1044767-99-8

A106418 [1044767-99-8]

5-Bromo-4-chloropyrimidin-2-amine

Similarity: 0.76

Related Parent Nucleus of
[ 36082-50-5 ]

Pyrimidines

Chemical Structure| 56181-39-6

A180868 [56181-39-6]

5-Bromo-4-chloropyrimidine

Similarity: 0.85

Chemical Structure| 63931-21-5

A321427 [63931-21-5]

5-Bromo-2,4,6-trichloropyrimidine

Similarity: 0.85

Chemical Structure| 32779-36-5

A107210 [32779-36-5]

5-Bromo-2-chloropyrimidine

Similarity: 0.80

Chemical Structure| 3934-20-1

A108574 [3934-20-1]

2,4-Dichloropyrimidine

Similarity: 0.76

Chemical Structure| 1044767-99-8

A106418 [1044767-99-8]

5-Bromo-4-chloropyrimidin-2-amine

Similarity: 0.76