Structure of 652-39-1
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Batch number can be found on the product's label following the word 'Batch'.
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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 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
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 |
43.37 ?2 |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.03 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.39 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.56 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
2.08 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.25 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.66 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.12 |
Solubility | 1.27 mg/ml ; 0.00766 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.9 |
Solubility | 2.07 mg/ml ; 0.0125 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.74 |
Solubility | 0.304 mg/ml ; 0.00183 mol/l |
Class? Solubility class: Log S scale |
Soluble |
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) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.33 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
2.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.77 |
* 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.
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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. |
Yield | Reaction Conditions | Operation 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]+. |
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