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| 4064-06-6 Chemical Structure| 4064-06-6
Chemical Structure| 4064-06-6

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 4064-06-6

,{[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 [ 4064-06-6 ]

CAS No. :4064-06-6
Formula : C12H20O6
M.W : 260.28
SMILES Code : OC[C@@H](O1)[C@H](O2)[C@H](OC2(C)C)[C@@H](O3)[C@H]1OC3(C)C
MDL No. :MFCD00063225

Safety of [ 4064-06-6 ]

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

Calculated chemistry of [ 4064-06-6 ] Show Less

Physicochemical Properties

Num. heavy atoms 18
Num. arom. heavy atoms 0
Fraction Csp3 0.75
Num. rotatable bonds 4
Num. H-bond acceptors 6.0
Num. H-bond donors 5.0
Molar Refractivity 63.41
TPSA ?

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

118.22 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

-0.36
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

0.03
Log Po/w (WLOGP)?

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

-0.74
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.

-1.53
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

0.17
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

-0.49

Water Solubility

Log S (ESOL):?

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

-1.21
Solubility 16.1 mg/ml ; 0.0619 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-2.06
Solubility 2.24 mg/ml ; 0.00861 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

0.51
Solubility 842.0 mg/ml ; 3.24 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

 No
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

 Yes
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

 No
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.

-7.87 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

 0.0
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<0.0
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)

 4.18

Application In Synthesis of [ 4064-06-6 ]

* 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 [ 4064-06-6 ]

[ 4064-06-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4064-06-6 ]
  • [ 500131-50-0 ]
  • [ 2021-97-8 ]
  • [ 134-62-3 ]
  • 2
  • [ 1835-65-0 ]
  • [ 4064-06-6 ]
  • tetrakis(1,2:3,4-di-O-isopropylidene-α-D-galactopyranos-6-yl)phthalonitrile [ No CAS ]
  • 3
  • [ 1835-65-0 ]
  • [ 4064-06-6 ]
  • 4-(1,2,3,4-di-O-isopropylidene-α-D-galactopyranos-6-yl)-3,5,6-trifluorophthalonitrile [ No CAS ]
  • C20H19F3N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 0℃; for 12h;Inert atmosphere; 3,4,5,6-<strong>[1835-65-0]Tetrafluorophthalonitrile</strong> (4, 768.7 mg, 3.84 mmol) and potassium carbonate (531.0 mg, 3.84 mmol) were dissolved into dry DMF (5 mL) under nitrogen atmosphere. To this solution, 1,2,3,4-di-O-isopropylidene-alpha-D-galactopyranose (5, 1.00 g, 3.84 mmol) in DMF (5 mL) was slowly dropwised at 0 °C and stirred for 12 h. Water was added into the mixture and solids were filtered. The solids were purified by silica gel column chromatography (benzene:AcOEt = 98:2) to furnish 3a as white powder (588.2 mg, 35percent). The product 3a contained a trace amount of regioisomer 3b (3a:3b = 17:1, determined by 19F NMR). This was used for the next reaction without further purification. Major component: 1H NMR (CDCl3, 200 MHz) delta 5.38 (1 H, d, J 4.8 Hz), 4.65-4.59 (1 H, m), 4.58-4.54 (2 H, m), 4.33-4.23 (2 H, m), 4.14-4.09 (1 H, m) 1.50 (3 H, s), 1.42 (3 H, s), 1.32 (6 H, s); 19F NMR (CDCl3, 188 MHz) delta -118.7 (1F, dd, J 10.2 Hz, J 13.2 Hz), -127.6 (1F, dd, J 10.2 Hz, J 20.0 Hz), -132.8 (1F, dd, J 13.2 Hz, J 20.0 Hz); 13C NMR (CDCl3, 151 MHz) delta 154.7, 153.0, 151.0, 149.2, 148.5, 146.7, 142.7, 142.6, 142.5, 109.9, 109.3, 109.0, 96.0, 74.3, 70.7, 67.5, 25.9, 25.8, 24.8, 24.4; IR (KBr) nu 2989, 2933, 2245, 1620, 1583, 1504, 1486, 1541, 1403, 1386, 1309, 1290, 1255, 1215, 1165, 1110, 1092, 1067, 1011, 974, 925, 913, 884, 854, 796, 774, 696, 650, 632 cm-1; element. anal. Found: C, 54.55; H, 4.35; N, 6.36. Requires: C, 54.61; H, 4.53; N, 6.36percent; MS (EI) m/z 425 (M+-Me); minor component: 19F NMR (CDCl3, 188 MHz) delta -128.7 (1F, dd, J 8.6 Hz, J 19.7 Hz), -134.6 (1F, dd, J 8.5 Hz, J 19.7 Hz), -143.5 (1F, t, J 19.7 Hz).
 

Related Products

Historical Records