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| 652-39-1 Chemical Structure| 652-39-1

Structure of 652-39-1

Chemical Structure| 652-39-1

*Storage: {[sel_prStorage]}

*Shipping: {[sel_prShipping]}

{[proInfo.proName]}

CAS No.: 652-39-1

,{[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 [ 652-39-1 ]

CAS No. :652-39-1
Formula : C8H3FO3
M.W : 166.11
SMILES Code : O=C1OC(C2=C1C=CC=C2F)=O
MDL No. :MFCD00039696
InChI Key :WWJAZKZLSDRAIV-UHFFFAOYSA-N
Pubchem ID :69551

Safety of [ 652-39-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 652-39-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 12
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 4.0
Num. H-bond donors 0.0
Molar Refractivity 36.15
TPSA ?

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

43.37 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.03
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

1.39
Log Po/w (WLOGP)?

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

1.56
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.

2.08
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

2.25
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.66

Water Solubility

Log S (ESOL):?

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

-2.12
Solubility 1.27 mg/ml ; 0.00766 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.

-1.9
Solubility 2.07 mg/ml ; 0.0125 mol/l
Class?

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

Very 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

-2.74
Solubility 0.304 mg/ml ; 0.00183 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.

-6.33 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

2.0 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)

 1.77

Application In Synthesis of [ 652-39-1 ]

* 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 [ 652-39-1 ]

[ 652-39-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 443-82-3 ]
  • [ 652-39-1 ]
  • 2
  • petroleum [ No CAS ]
  • [ 652-39-1 ]
  • [ 42303-42-4 ]
  • 2-(1'-Ethoxycarbonylcyclopropyl)-1,3-dioxo-4-fluoroisoindoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; chloroform; PREPARATION 6 2-(1'-Ethoxycarbonylcyclopropyl)-1,3-dioxo-4-fluoroisoindoline 3-Fluorophthalic anhydride (2.0 g), ethyl 1-aminocyclopropane carboxylate hydrochloride (4.0 g) and triethylamine (4 ml) were stirred in chloroform (30 ml) for 0.5 h. Volatile material was evaporated and the residue was heated at 210 for 0.25 h in a nitrogen atmosphere; the residue was dissolved in THF (insoluble triethylame hydrochloride was discarded) and the ethereal solution was evaporated to dryness. This residue was recrystallized from dichloromethane/light petroleum (40-60) to give the title compound m.p. 164.
  • 3
  • [ 117-21-5 ]
  • [ 652-39-1 ]
YieldReaction ConditionsOperation in experiment
69% With potassium fluoride; (A) A mixture of 20 parts of <strong>[117-21-5]3-chlorophthalic anhydride</strong>, and 20 parts of anhydrous potassium fluoride was heated and maintained at about 235 C. for about 9 hours. The reaction mixture was then cooled and the crude product removed by vaccum distillation and recrystallized from chloroform to yield 12.65 parts of purified 3-fluorophthalic anhydride (69% yield).
99 g In a 1L three-necked flask, add 500ml of sulfolane, and then add 180g of <strong>[117-21-5]3-chlorophthalic anhydride</strong> to it,The ice bath is cooled to below 10C, and 280g of thionyl chloride is added dropwise to it. After the dropping is completed, the temperature is raised to about 100C to react for 3 hours, the temperature is lowered to room temperature, and the thionyl chloride is removed by rotary evaporation.Then 180g of anhydrous potassium fluoride was added to it. After adding potassium fluoride, the system was heated to 100C for 6 hours, and then cooled to room temperature. The inorganic salt was filtered off with suction. The filtrate was slowly poured into 900ml of ice water to precipitate a large amount of solids. Continue to stir for 2 hours and filter with suction to obtain the filter cake,Dry under vacuum to obtain crude 3-fluorophthalic anhydride.Dissolve the crude 3-fluorophthalic anhydride with 800ml of dichloromethane, dry with anhydrous magnesium sulfate, and filter with suction.Rotate the filter cake until solids are precipitated, add 2L of petroleum ether to it, continue to stir for 1 hour, and filter with suction.The filter cake is vacuum dried,99g of pure 3-fluorophthalic anhydride was obtained.
  • 4
  • [ 652-39-1 ]
  • [ 51108-29-3 ]
YieldReaction ConditionsOperation in experiment
95% With formamide; In neat (no solvent); for 0.333333h;Milling; Heating; Green chemistry; General procedure: A mixture of anhydride (1 mmol), formamide (1.1 mmol for monoanhydrides and 2.2 mmol for dianhydrides) and 1 g clay was ground together in a mortar using pestle for the time described in Table 1. The reaction mixture was warmed. After completing the reaction (monitored by TLC, after observing no anhydride presence in the reaction mixture), the product was extracted by washing clay with chloroform (2×15 mL), the solvent was removed under vacuum to afford the relevant N-unsubstituted cyclic imide. The solid imide was washed thoroughly with water, dried, and then recrystallized from ethanol. The solid clay portion was washed with methanol and dried at 120 C under a reduced pressure to be reused in the subsequent reactions which showed the gradual decrease in the activity (Table 1). Isolated products were characterized by melting points, IR, 1H NMR spectrometric data and were compared with the literature or authentic samples.
83% With formamide; at 130℃; for 1h;Inert atmosphere; Under argon, 10.0 g (60.2 mmol) of 4-fluoro-2-benzofuran-1,3-dione were stirred at 130 C. in 50 ml of formamide for 1 h. The cooled reaction mixture was then added to ice-water. A solid precipitated out. This solid was filtered off with suction and washed with water. The product was dried under high vacuum. This gave 8.3 g (83% of theory) of the target compound.LC-MS (method 11): Rt=0.57 min; m/z=166 (M+H)+.1H-NMR (400 MHz, DMSO-d6): δ=11.47 (br. s, 1H), 7.87 (td, 1H), 7.69-7.61 (m, 2H).
73% With formamide; at 125℃; for 1 - 5h; The best result occurs when the starting material is run 0.5 M in formamide and heated to 125 C for 1 to 5 h depending on scale. Starting material is not soluble in fonnamide until the temperature is > 60 C. Upon completion of reaction as monitored by LC/MS (apcineg), the heat is removed and 3 times the volume of the reaction of water is added. Next, the reaction is allowed to warm to room temperature and stirred until a pale yellow precipitate has formed. The yellow solid product is filtered off and washed with water before drying overnight to give yields between 70-77 %.
With ammonia; In water; at 280℃; for 0.5h; In a 50 ml flask was placed 3-Fluorophthalic anhydride (1.0 g, 6 mmol) and aqueous NH3 (1.6 g, 24 mmol). The mixture was heated to 280 0C within 30 minutes and then the flask was cooled to room temperature. 0.93 g of compound 13 were isolated as a yellow solid. LC-MS (ESI, positive): 166 [M+H]+.

 

Related Products

Historical Records

Technical Information

Categories

Related Functional Groups of
[ 652-39-1 ]

Fluorinated Building Blocks

Chemical Structure| 652-40-4

A151214 [652-40-4]

4,7-Difluoroisobenzofuran-1,3-dione

Similarity: 1.00

Chemical Structure| 708-25-8

A147249 [708-25-8]

Ethyl 2,5-difluorobenzoate

Similarity: 0.96

Chemical Structure| 108928-00-3

A253948 [108928-00-3]

Ethyl 2,4-difluorobenzoate

Similarity: 0.95

Chemical Structure| 1640117-38-9

A225680 [1640117-38-9]

Ethyl 3-fluoro-4-formylbenzoate

Similarity: 0.93

Chemical Structure| 114312-57-1

A252345 [114312-57-1]

Ethyl 3-fluoro-2-methylbenzoate

Similarity: 0.93

Anhydrides

Chemical Structure| 652-40-4

A151214 [652-40-4]

4,7-Difluoroisobenzofuran-1,3-dione

Similarity: 1.00

Chemical Structure| 25569-77-1

A180871 [25569-77-1]

4-Fluorobenzoic anhydride

Similarity: 0.89

Chemical Structure| 18959-30-3

A231148 [18959-30-3]

4,5-Difluorophthalic Anhydride

Similarity: 0.86

Chemical Structure| 13222-85-0

A187318 [13222-85-0]

4-Methylbenzoic anhydride

Similarity: 0.71

Chemical Structure| 93-97-0

A253041 [93-97-0]

Benzoic anhydride

Similarity: 0.71

Esters

Chemical Structure| 652-40-4

A151214 [652-40-4]

4,7-Difluoroisobenzofuran-1,3-dione

Similarity: 1.00

Chemical Structure| 708-25-8

A147249 [708-25-8]

Ethyl 2,5-difluorobenzoate

Similarity: 0.96

Chemical Structure| 108928-00-3

A253948 [108928-00-3]

Ethyl 2,4-difluorobenzoate

Similarity: 0.95

Chemical Structure| 1640117-38-9

A225680 [1640117-38-9]

Ethyl 3-fluoro-4-formylbenzoate

Similarity: 0.93

Chemical Structure| 114312-57-1

A252345 [114312-57-1]

Ethyl 3-fluoro-2-methylbenzoate

Similarity: 0.93

Related Parent Nucleus of
[ 652-39-1 ]

Benzofurans

Chemical Structure| 652-40-4

A151214 [652-40-4]

4,7-Difluoroisobenzofuran-1,3-dione

Similarity: 1.00

Chemical Structure| 18959-30-3

A231148 [18959-30-3]

4,5-Difluorophthalic Anhydride

Similarity: 0.86

Chemical Structure| 23932-84-5

A175091 [23932-84-5]

6-Fluoroisobenzofuran-1(3H)-one

Similarity: 0.82

Chemical Structure| 700-85-6

A217215 [700-85-6]

5-Fluoroisobenzofuran-1(3H)-one

Similarity: 0.82

Chemical Structure| 1255208-34-4

A169465 [1255208-34-4]

5-Bromo-7-fluoroisobenzofuran-1(3H)-one

Similarity: 0.81