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| 351-35-9 Chemical Structure| 351-35-9
Chemical Structure| 351-35-9

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 351-35-9

,{[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 [ 351-35-9 ]

CAS No. :351-35-9
Formula : C9H7F3O2
M.W : 204.15
SMILES Code : O=C(O)CC1=CC=CC(C(F)(F)F)=C1
MDL No. :MFCD00004339
InChI Key :BLXXCCIBGGBDHI-UHFFFAOYSA-N
Pubchem ID :67695

Safety of [ 351-35-9 ]

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

Calculated chemistry of [ 351-35-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 6
Fraction Csp3 0.22
Num. rotatable bonds 3
Num. H-bond acceptors 5.0
Num. H-bond donors 1.0
Molar Refractivity 42.99
TPSA ?

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

37.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.43
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

2.62
Log Po/w (WLOGP)?

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

3.48
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.

2.7
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

2.59
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.57

Water Solubility

Log S (ESOL):?

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

-2.88
Solubility 0.272 mg/ml ; 0.00133 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.

-3.05
Solubility 0.181 mg/ml ; 0.000885 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

-3.07
Solubility 0.175 mg/ml ; 0.000855 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

 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.

-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

 0.0
Bioavailability Score?

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

0.56

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)

 1.61

Application In Synthesis of [ 351-35-9 ]

* 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 [ 351-35-9 ]

[ 351-35-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67442-07-3 ]
  • [ 351-35-9 ]
  • [ 139297-83-9 ]
  • 2
  • [ 351-35-9 ]
  • [ 108-24-7 ]
  • [ 21906-39-8 ]
YieldReaction ConditionsOperation in experiment
With 1-methyl-1H-imidazole; at 0 - 5℃; Procedure: Charge acetic anhydride, (2.8 vol, 3.0 wt, 5.0 eq.) to a vessel and commence stirring. Cool the solution to -5 to 5 C., targeting -4 C. Charge 1-methylimidazole, (0.2 vol, 0.21 wt, 0.5 eq.) to the mixture at -5 to 5 C. Caution: very exothermic. If necessary, adjust the temperature to 0 to 5 C. Charge ZX008 acid, (1.00 wt, 1.0 eq.) to the mixture at 0 to 5 C. Caution: exothermic. Stir the mixture at 0 to 5 C. until ?2.1% area ZX008 acid by HPLC analysis, typically 7 to 9 hours. Charge 15% w/w sodium chloride solution (2.0 vol) to the mixture at 0 to 5 C., 60 to 90 minutes. Caution: very exothermic which will be slightly delayed. Warm the mixture to 18 to 23 C. over 45 to 60 minutes and continue stirring for a further 30 to 45 minutes at 18 to 23 C. Charge TBME, (5.0 vol, 3.7 wt) to the mixture and stir for 10 to 15 minutes at 18 to 23 C. Separate the aqueous layer and retain the organic layer. Back-extract the aqueous layer with TBME, (2×3.0 vol, 2×2.2 wt) at 18 to 23 C. retaining each organic layer. Adjust the pH of the combined organic layer to pH 6.5 to 9.0, targeting 7.0 by charging 20% w/w sodium hydroxide solution (5.3 to 8.3 vol) at 18 to 23 C. Caution: exothermic. Separate the aqueous layer and retain the organic layer. Wash the organic layer with 4% w/w sodium hydrogen carbonate solution (2×3.0 vol) at 18 to 23 C. Determine the residual ZX008 acid content in the organic layer by HPLC analysis, pass criterion ?0.10% area ZX008 acid. Wash the organic layer with purified water, (2×3.0 vol) at 18 to 23 C. Concentrate the organic layer under reduced pressure to ca. 2 vol at 40 to 45 C., targeting 43 C. Determine the w/w assay of ZX008 ketone (WIP) in the mixture by 1H-NMR analysis for information only and calculate the contained yield of ZX008 ketone (WIP) in the mixture. Note: This step can be removed from the process since the process is robust and consistently delivers 80 to 90% th yield. The achieved yield was factored into the charges of the subsequent steps.
 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 351-35-9 ]

Fluorinated Building Blocks

Chemical Structure| 32857-62-8

A124150 [32857-62-8]

4-(Trifluoromethyl)phenylacetic acid

Similarity: 1.00

Chemical Structure| 1214352-00-7

A470277 [1214352-00-7]

2-(3-Methyl-5-(trifluoromethyl)phenyl)acetic acid

Similarity: 1.00

Chemical Structure| 3038-48-0

A100013 [3038-48-0]

2-(Trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 177952-39-5

A229204 [177952-39-5]

2,4-Bis(trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 585-50-2

A134956 [585-50-2]

3-(3-(Trifluoromethyl)phenyl)propanoic acid

Similarity: 0.93

Aryls

Chemical Structure| 32857-62-8

A124150 [32857-62-8]

4-(Trifluoromethyl)phenylacetic acid

Similarity: 1.00

Chemical Structure| 1214352-00-7

A470277 [1214352-00-7]

2-(3-Methyl-5-(trifluoromethyl)phenyl)acetic acid

Similarity: 1.00

Chemical Structure| 3038-48-0

A100013 [3038-48-0]

2-(Trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 177952-39-5

A229204 [177952-39-5]

2,4-Bis(trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 585-50-2

A134956 [585-50-2]

3-(3-(Trifluoromethyl)phenyl)propanoic acid

Similarity: 0.93

Carboxylic Acids

Chemical Structure| 32857-62-8

A124150 [32857-62-8]

4-(Trifluoromethyl)phenylacetic acid

Similarity: 1.00

Chemical Structure| 1214352-00-7

A470277 [1214352-00-7]

2-(3-Methyl-5-(trifluoromethyl)phenyl)acetic acid

Similarity: 1.00

Chemical Structure| 3038-48-0

A100013 [3038-48-0]

2-(Trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 177952-39-5

A229204 [177952-39-5]

2,4-Bis(trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 585-50-2

A134956 [585-50-2]

3-(3-(Trifluoromethyl)phenyl)propanoic acid

Similarity: 0.93

Trifluoromethyls

Chemical Structure| 32857-62-8

A124150 [32857-62-8]

4-(Trifluoromethyl)phenylacetic acid

Similarity: 1.00

Chemical Structure| 1214352-00-7

A470277 [1214352-00-7]

2-(3-Methyl-5-(trifluoromethyl)phenyl)acetic acid

Similarity: 1.00

Chemical Structure| 3038-48-0

A100013 [3038-48-0]

2-(Trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 177952-39-5

A229204 [177952-39-5]

2,4-Bis(trifluoromethyl)phenylacetic acid

Similarity: 0.96

Chemical Structure| 585-50-2

A134956 [585-50-2]

3-(3-(Trifluoromethyl)phenyl)propanoic acid

Similarity: 0.93