652-12-0|Tetrafluorophthalic anhydride| Ambeed

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Quality Control of [ 652-12-0 ] Purity: 98% SDS Specification

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Product Details of [ 652-12-0 ]

CAS No. :	652-12-0
Formula :	C₈F₄O₃
M.W :	220.08
SMILES Code :	O=C1OC(C2=C1C(F)=C(F)C(F)=C2F)=O
MDL No. :	MFCD00039697
InChI Key :	BJDDKZDZTHIIJB-UHFFFAOYSA-N
Pubchem ID :	69545

Safety of [ 652-12-0 ]

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

Computational Chemistry of [ 652-12-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	15
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	7.0
Num. H-bond donors	0.0
Molar Refractivity	36.02
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	43.37 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.96
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.69
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.23
Log P_o/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.	3.35
Log P_o/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	3.52
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.55

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.57
Solubility	0.599 mg/ml ; 0.00272 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.	-2.22
Solubility	1.34 mg/ml ; 0.00609 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	-3.59
Solubility	0.0564 mg/ml ; 0.000256 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.	-6.44 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	4.0 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)	1.89

Application In Synthesis of [ 652-12-0 ]

* 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 [ 652-12-0 ]

[ 652-12-0 ] Synthesis Path-Downstream 1~35

1
[ 652-12-0 ]
[ 2627-86-3 ]
(S)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%.	In chloroform;	Synthesis Example 2 Synthesis of (S)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione (Compound No.17) 220 mg of tetrafluorophthalic anhydride and 121 mg of (S)-α-methylbenzylamine were charged in an egg-plant type flask of 50 ml, followed by stirring under heating at a temperature of 180 C. for 2 hours. After cooled, the reaction product was dissolved in chloroform, purified by silica gel column chromatography (eluent; methylene chloride:methanol=30:1 v/v), recrystallized from a mixed solvent of n-hexane-ethyl acetate, to obtain 240 mg of the desired product as colorless needles. Yield: 74%. m.p. 95-96 C.; [α]20D=-42.2 (C=0.386 AcOEt); MS(EI+) 323(M)+

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2293 - 2298.
[2]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 1483 - 1488.
[3]Patent: US6429212,2002,B1 .

2
[ 652-12-0 ]
[ 3886-69-9 ]
(R)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%.	In chloroform;	Synthesis Example 1 Synthesis of (R)-2-(1-phenylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione (Compound No.18) 220 mg of tetrafluorophthalic anhydride and 121 mg of (R)-α-methylbenzylamine were charged in an egg-plant type flask of 50 ml, followed by stirring under heating at a temperature of 180 C. for 2 hours. After cooled, the reaction product was dissolved in chloroform, purified by silica gel column chromatography (eluent; methylene chloride:methanol=30:1 v/v), recrystallized from a mixed solvent of n-hexane-ethyl acetate, to obtain 210 mg of the desired product as colorless needles. Yield: 65%. m.p. 95.5-96 C.; [α]20D=41.5 (C=0.348 AcOEt); MS(EI+) 323(M)+

References: [1]Bioorganic and Medicinal Chemistry Letters,1996,vol. 6,p. 2293 - 2298.
[2]Bioorganic and Medicinal Chemistry Letters,1997,vol. 7,p. 1483 - 1488.
[3]Patent: US6429212,2002,B1 .

3
[ 652-12-0 ]
(R)-2-methyl-p-nitrobenzylamine [ No CAS ]
[ 194225-51-9 ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

4
[ 652-12-0 ]
(S)-1-(p-nitrophenyl)ethylamine [ No CAS ]
[ 194225-52-0 ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

5
[ 652-12-0 ]
[ 103068-41-3 ]
2',3,4,5,6,7'-hexafluorofluorescein [ No CAS ]

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 6469 - 6475.

6
[ 652-12-0 ]
[ 195136-71-1 ]
2,3,4,5-Tetrafluoro-6-(2,4,5,7-tetrafluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic acid [ No CAS ]

References: [1]Journal of Organic Chemistry,1997,vol. 62,p. 6469 - 6475.

7
[ 652-12-0 ]
[ 108-46-3 ]
4,5,6,7-tetrafluoro-7a-(6'-hydroxy-3'-oxo-3H-xanthen-9'-yl)benzoic acid [ No CAS ]

References: [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 1395 - 1403.
[2]Journal of Organic Chemistry,1997,vol. 62,p. 6469 - 6475.
[3]Bioorganic and Medicinal Chemistry,2010,vol. 18,p. 6922 - 6933.
[4]Journal of the American Chemical Society,2006,vol. 128,p. 12040 - 12041.

8
[ 652-12-0 ]
[ 20859-02-3 ]
(S)-3,3-dimethyl-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindolin-2-yl)butanoic acid [ No CAS ]

References: [1]Journal of the American Chemical Society,2021,vol. 143,p. 6407 - 6412.
[2]Journal of the American Chemical Society,2000,vol. 122,p. 10452 - 10453.

9
[ 652-12-0 ]
[ 5407-87-4 ]
2-(4,6-dimethyl-pyridin-2-yl)-4,5,6,7-tetrafluoro-isoindole-1,3-dione [ No CAS ]

References: [1]European Journal of Medicinal Chemistry,2001,vol. 36,p. 639 - 649.

10
[ 652-12-0 ]
[ 102848-02-2 ]
[ 851439-67-3 ]

Yield	Reaction Conditions	Operation in experiment
85%		Example 1 Synthesis of 1,2,3,4,8,9,10,11-octafluoro-5,7,12,14-tetrahydroxypentacen-6,13-dione (3) <strong>[652-12-0]4,5,6,7-tetrafluoroisobenzofuran-1,3-dione</strong> (2) (5.75 g, 26.1 mmol), 5,6,7,8-tetrafluoro-9,10-dihydroxy-2,3-dihydroanthracen-1,4-dione (1) (9.84 g, 31.3 mmol), aluminum chloride (1.53 g, 11.5 mmol), and sodium chloride (10.0 g, 171 mmol) were added to a 200-mL SUS autoclave and heated for 1 hour at 280 C. After completion of the reaction, cooling to room temperature was carried out and the reaction mixture was then introduced into dilute hydrochloric acid and was stirred for 1 hour at 100 C. The mixture was then filtered and the residue was washed with methanol, dichloromethane, toluene, and ether in the sequence given. The resulting solid was vacuum dried to give 11.5 g (85% yield) 1,2,3,4,8,9,10,11-octafluoro-5,7,12,14-tetrahydroxypentacen-6,13-dione (3). melting point: 300 C. (decomposition)

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 8138 - 8140.
[2]Patent: US2007/83067,2007,A1 .Location in patent: Page/Page column 15.

11
[ 652-03-9 ]
[ 652-12-0 ]

Yield	Reaction Conditions	Operation in experiment
	In 5,5-dimethyl-1,3-cyclohexadiene;	EXAMPLE 9 350 g of crude tetrafluorophthalic acid are heated with 800 g of xylene using a water separator, until no further water passes(5 hours). The resulting suspension is allowed to cool and the anhydride which has precipitated is filtered off. 301 g of tetrafluorophthalic anhydride are obtained, the mother liquor, which still contains about 5 g of tetrafluorophthalic anhydride, being used for further dehydrations.
		EXAMPLE 3 Synthesis of tetrafluorophthalic anhydride The amount of 20.0 g of tetrafluorophthalic acid (0.0840 mol) was dissolved and left standing for dehydration at temperatures of 160 to 170 C. for three hours. Thereafter, the dehydrated acid was left standing for sublimation at temperatures of 170 to 180 C. under a vacuum (5 Torrs). Consequently, there was obtained 18.0 g of tetrafluorophthalic anhydride.

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5567 - 5573.
[2]Dyes and Pigments,2021,vol. 186.
[3]Journal of the American Chemical Society,2004,vol. 126,p. 8138 - 8140.
[4]Patent: US5384413,1995,A .
[5]Patent: US4647411,1987,A .
[6]Chemical Communications,2008,p. 4342 - 4344.
[7]Dalton Transactions,2011,vol. 40,p. 1079 - 1090.

12
[ 652-12-0 ]
[ 123-31-9 ]
[ 102822-05-9 ]

References: [1]Journal of the American Chemical Society,2004,vol. 126,p. 8138 - 8140.
[2]Organic Letters,2007,vol. 9,p. 997 - 1000.

13
[ 652-12-0 ]
[ 104-94-9 ]
4,5,6,7-tetrafluoro-2-(4-methoxyphenyl)isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With acetic acid; at 120℃; for 4h;	General procedure: To a 10 mL round-bottomed flask equipped with a stirring bar and refluxcondenser was charged the appropriate mono-, di-, or tetrafluorophthalicanhydride 1 (0.5-4 mmol, 1 equiv). Glacial AcOH (0.5-4mL) was then added, and to the stirred solution was added the appropriateamine 2 (0.55-4.4 mmol, 1.1 equiv). The solution was heated at120 C and allowed to stir at this temperature for 4-12 h, then theflask was allowed to cool to rt. The reaction mixture was taken in aseparatory funnel, treated with sat. aq Na2CO3 (4-30 mL), and extractedwith EtOAc (2 × 2.5-15 mL). The combined organic phases weredried (anhyd MgSO4) and concentrated. The crude product was purifiedby recrystallization or flash chromatography using silica gel withhexanes/EtOAc as eluents.

References: [1]Polymer,2012,vol. 53,p. 2964 - 2972.
[2]Synthesis,2021.
[3]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 327 - 336.

14
[ 652-12-0 ]
[ 62-53-3 ]
tetrafluoro-N-phenylphthalimide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81%	With acetic acid; for 4h;Reflux;	A mixture of 4,5,6,7- tetrafluorophthalic anhydride 1 (4.4 g, 20mmol, 1.0 equiv.) and aniline (2.2 g, 24 mmol, 1.2 equiv.) in glacial acetic acid (20 mL) was refluxed for 4 h. The mixture was cooled to roomtemperature. The solids were filtered from the solution, and product 2 (4.8 g, 81%) was obtained as white crystal without further purification. M.p.: 199-200 C. 1H NMR (500 MHz, CDCl3): δ 7.52 (t, J = 7.6 Hz, 2H),7.45 (t, J = 7.4 Hz, 1H), 7.41-7.34 (m, 2H). 13C NMR (126 MHz, CDCl3): δ 161.4, 146.4 (m), 144.9 (m), 144.2 (m), 142.5 (m), 130.5, 129.4,128.9, 126.4, 113.5. High-resolution mass spectrometry (m/z): [M +H]+ calculated for C14H6F4NO2, 296.0329, found 296.0335.
64%	With acetic acid; at 120℃; for 4h;	General procedure: To a 10 mL round-bottomed flask equipped with a stirring bar and refluxcondenser was charged the appropriate mono-, di-, or tetrafluorophthalicanhydride 1 (0.5-4 mmol, 1 equiv). Glacial AcOH (0.5-4mL) was then added, and to the stirred solution was added the appropriateamine 2 (0.55-4.4 mmol, 1.1 equiv). The solution was heated at120 C and allowed to stir at this temperature for 4-12 h, then theflask was allowed to cool to rt. The reaction mixture was taken in aseparatory funnel, treated with sat. aq Na2CO3 (4-30 mL), and extractedwith EtOAc (2 × 2.5-15 mL). The combined organic phases weredried (anhyd MgSO4) and concentrated. The crude product was purifiedby recrystallization or flash chromatography using silica gel withhexanes/EtOAc as eluents.

References: [1]Polymer,2012,vol. 53,p. 2964 - 2972.
[2]Organic electronics,2021,vol. 88.
[3]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 327 - 336.
[4]Synthesis,2021.

15
[ 652-12-0 ]
[ 100-46-9 ]
4,5,6,7-tetrafluoro-2-benzylisoindoline-1,3-dione [ No CAS ]

References: [1]ChemMedChem,2018,vol. 13,p. 2080 - 2089.
[2]Bioorganic and Medicinal Chemistry,2004,vol. 12,p. 327 - 336.

16
[ 652-12-0 ]
sodium perfluoromonoperoxyphtalate [ No CAS ]

References: [1]Journal of the American Chemical Society,2005,vol. 127,p. 10812 - 10813.

17
[ 652-12-0 ]
[ 53008-65-4 ]
[ 851963-38-7 ]

References: [1]Angewandte Chemie - International Edition,2005,vol. 44,p. 1672 - 1676.

18
[ 652-12-0 ]
[ 108-46-3 ]
[ 185318-74-5 ]

References: [1]European Journal of Organic Chemistry,2010,p. 3569 - 3573.
[2]Chinese Journal of Chemistry,2013,vol. 31,p. 612 - 616.
[3]Journal of Fluorine Chemistry,2006,vol. 127,p. 257 - 262.

19
5-amino-1,5-dimethylbarbituric acid hydrochloride [ No CAS ]
[ 652-12-0 ]
1,5-dimethyl-5-(4,5,6,7-tetrafluoro-1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-2,4,6-(1H,3H,5H)pyrimidinetrione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47%	With acetic acid; triethylamine; for 3h;Heating / reflux;	l,5-Dimethyl-5-(4,5,6,7-tetrafluoro-l,3-dihydro-l,3-dioxo-2Jy-isoindoI-2-yl)-2,4,6-(l//,3//,5H)-pyrimidinetrione (19a)A mixture of 5-amino-l,5-dimethylbarbituric acid hydrochloride (0.31 g, 1.50 mmol), tetraflυorophthalic anhydride (0.40 g, 1.80 mmol) and Et3N (0.21 mL, 0.15 g, 1.50 mmol) in glacial AcOH (1 1 mL) was stirred under reflux for 3 hours. The yellow solution was then allowed to cool down to room temperature and evaporated to dryness under reduced pressure. The oily residue was recrystallized from 70% EtOH to give l,5-dimethyl-5-(tetrafluorophthalimido)-barbituric acid (19a) as white crystals. <n="16"/>Yield (purified product): Melting point (purified product): 0.22 g, (47%) 168-172 0CElemental analysis:Ci4H7F4N3O5 calcd.: C 45.05 % H 1.89 % N 11.26 %(373.22 g/mol) found.: C 45.03 % H 2.14 % N 11.14 %1H NMR (DMSO-dβ) δ [ppm]:2.17 (s, 3H, 5-CH3), 3.17 (s, 3H, 1-CH3), 12.21 (s, IH, 3-H).13C NMR (DMSO-d6) δ [ppm]:21.13 (5-CH3), 28.40 (1-CH3), 63.70 (C-5), 112.48 (d, 3J(C, F) = 7.5 Hz, C-3a C-7a'), 143 (m, 1J(C, F) = 266 Hz, C-4 C-7'), 145 (m, 1J(C, F) = 264 Hz5 C-5', C- 6'), 149.32 (C-2), 162.61 (C-I ', C-3'), 167.87, 168.61 (C-4, C-6).MS (EI): m/z (%): 373 (M+, 94).

References: [1]ChemMedChem,2016,vol. 11,p. 2621 - 2629.
[2]Patent: WO2007/120669,2007,A1 .Location in patent: Page/Page column 14-15.

20
5-amino-1-ethyl-5-methylbarbituric acid [ No CAS ]
[ 652-12-0 ]
1-ethyl-5-methyl-5-(4,5,6,7-tetrafluoro-1,3-dihydro-1,3-dioxo-2Hisoindol-2-yl)-2,4,6(1H,3H,5H)pyrimidinetrione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
55%	With acetic acid; for 3h;Heating / reflux;	l-Ethyl-5-methyl-5-(4,5,6,7-tetrafluoro-13-dihydro-l^-dioxo-2λ-isoindol-2-yl)- 2,4,6(1^3λr,5λ)-pyrimidinetrione (19f) <n="21"/>A mixture of 5-amino-l-ethyl-5-methylbarbituric acid (0.28 g, 1.50 mmol) and tetrafluorophthalic anhydride (0.40 g, 1.80 mmol) in glacial AcOH (11 mL) was stirred under reflux for 3 hours. The yellow solution was then allowed to cool down to room temperature and evaporated to dryness under reduced pressure. The oily residue was recrystallized from EtOH to give l-ethyl-5-methyl-5- (tetrafluorophthalimido)barbituric acid (19f) as white crystals.Yield (purified product): Melting point (purified product):0.32 g, (55%) 178-184 0CElemental analysis:Ci5H9F4N3O5 calcd.: C 46.52 % H 2.34 % N 10.85 %(387.25 g/mol) found.: C 46.27 % H 2.35 % N 10.53 %1H NMR (DMSO-d6) δ [ppm] :1.10 (t, J = 7.1 Hz, 3H, 1-CH2CH3), 2.16 (s, 3H, 5τCH3), 3.72-3.84 (m, 2H, 1- CH2CH3), 12.20 (s, IH, 3-H).13C NMR (DMSO-d6) δ [ppm]: 12.84 (1-CH2CH3), 21.11 (5-CH3), 36.96 (1-CH2CH3), 63.78 (C-5), 112.53 (d, 3J(C, F) = 7.9 Hz, C-3a C-7a'), 143 (m, V(C, F) = 257 Hz, C-4 C-7'), 145 (m, 1J(C, F) = 253 Hz, C-5', C-6'), 148.88 (C-2), 162.66 (C-I', C-3'), 167.89, 168.28 (C-4, C-6).MS (EI): m/z (%): 387 (M+, 100).

References: [1]ChemMedChem,2016,vol. 11,p. 2621 - 2629.
[2]Patent: WO2007/120669,2007,A1 .Location in patent: Page/Page column 19-20.

21
5-amino-1,5-dimethylbarbituric acid hydrochloride [ No CAS ]
[ 652-12-0 ]
N-(hexahydro-1,5-dimethyl-2,4,6-trioxo-5-pyrimidinyl)-2,3,4,5-tetrafluorobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%	With triethylamine; In dimethyl sulfoxide; at 153℃; for 5h;	λr-(Hexahydro-l,5-dimethyl-2,4,6-trioxo-5-pyriinidinyl)-2,3,4,5- tetrafluorobenzamide (20a)A mixture of 5-amino-l,5-dimethylbarbituric acid hydrochloride (0.42 g, 2 mmol), tetrafluorophthalic anhydride (0.44 g, 2 mmol), Et3N (0.28 mL, 0.20 g, 2 mmol) and DMSO (3 mL) was stirred and heated at 153 0C for 5 hours. The reaction mixture was then allowed to cool down to room temperature and poured into water (10 mL). The oil that immediately formed was carefully removed from the solution, from which a solid precipitated after 4 days standing at room temperature. The precipitate was collected by filtration, washed with water and dried under reduced pressure to give 20a as yellow crystals.Yield (crude product): Melting point (crude product):0.21 g, (29%) 219-222 0CElemental analysis: Ci3H9F4N3O4 x H2O calcd.: C 42.75 % H 3.04 % N 11.51 % (365.24 g/mol) found.: C 43.14 % H 2.87 % N 11.12 %1H NMR (DMSO-d6) δ [ppm]:1.64 (s, 5'-CH3), 3.13 (s, 3H, 1 '-CH3), 7.55-7.60 (m, IH, 6-H), 9.77 (s, IH, N-H), 11.73 (s, IH, 3'-H). <n="26"/>131C NMR (DMSO-dβ) δ [ppm]: 22.69 (5'-CH3), 28.03 (1'-CH3), 59.72 (C-5'), 111.96 (d, 2J(C, F) = 20.3 Hz5 C-6), 118.08-118.25 (m, C-I), 140 (m, 1J(C, F) = 250 Hz, C-3), 142 (m, 1J(C, F) = 254 Hz, C-4), 145 (m, 1J(C, F) = 250 Hz, C-5), 146 (m, 1J(C, F) = 245 Hz, C-2), 150.06 (C-2'), 161.71 (C=O), 169.59, 170.46 (C-4', C-6').MS (EI): m/z (%): 347 (M+, 54).

References: [1]ChemMedChem,2016,vol. 11,p. 2621 - 2629.
[2]Patent: WO2007/120669,2007,A1 .Location in patent: Page/Page column 24-25.

22
5-amino-1-ethyl-5-methylbarbituric acid [ No CAS ]
[ 652-12-0 ]
N-(1-ethylhexahydro-5-methyl-2,4,6-trioxo-5-pyrimidinyl)-2,3,4,5-tetrafluorobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	In N,N-dimethyl-formamide; for 5h;Heating / reflux;	^-(l-Ethyl-hexahydro-S-methyl^^jδ-trioxo-S-pyrimidinyl)^^^^- tetrafluorobenzamide (2Of)A mixture of 5-amino-l-ethyl-5-methylbarbituric acid (0.37 g, 2 mmol), tetrafluorophthalic anhydride (0.44 g, 2 mmol) and DMF (14 mL) was stirred under reflux for 5 hours. The yellow solution was then allowed to cool down to room temperature and poured into water (50 mL). The precipitate that formed was collected by filtration and dried under reduced pressure to give 2Of as white crystals. <n="31"/>Yield (crude product): Melting point (crude product):0.63 g, (87%) 207-212 0CElemental analysis: C14H1 1F4N3O4 calcd.: C 46.55 % H 3.07 % N 11.63 %(361.25 g/mol) found.: C 46.93 % H 3.30 % N 12.05 %1H NMR (DMSO-d6) δ [ppm]:1.08 (t, J = 7.1 Hz, 3H, 1 '-CH2CH3), 1.63 (s, 3H, 5'-CH3), 3.71-3.81 (m, 2H, V- CH2CH3), 7.54-7.60 (m, IH, 6-H), 9.76 (s, IH, N-H), 1 1.70 (s, IH, 3'-H).13C NMR (DMSOd6) δ [ppm]:12.96 (1'-CH2CH3), 22.62 (5'-CH3), 36.34 (1 '-CH2CH3), 59.77 (C-5'), 111.95 (d, 2J (C, F) = 20.8 Hz, C-6), 1 18.08-118.25 (m, C-I), 140 (m, 1J(C, F) = 253 Hz, C-3), 142 (m, 1J(C, F) = 254 Hz, C-4), 145 (m, 1J(C, F) - 250 Hz, C-5), 146 (m, 1J(C, F) = 248 Hz, C-2), 149.61 (C-2'), 161.70 (C=O), 169.60, 169.97 (C-4', C-6').MS (EI): m/z (%): 361 (M+, 83).

References: [1]ChemMedChem,2016,vol. 11,p. 2621 - 2629.
[2]Patent: WO2007/120669,2007,A1 .Location in patent: Page/Page column 29-30.

23
[ 652-12-0 ]
C₁₅F₈O₄ [ No CAS ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5567 - 5573.

24
[ 652-12-0 ]
(C₆F₄)2COCOCOC₆F₄ [ No CAS ]
[ 1580-18-3 ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5567 - 5573.

25
[ 652-12-0 ]
[ 28749-88-4 ]

References: [1]Chemical and Pharmaceutical Bulletin,2007,vol. 55,p. 944 - 949.

26
[ 652-12-0 ]
1,2,3,4,5,6,7,8-octafluoro-9,10-diphenylanthracene [ No CAS ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 5567 - 5573.

27
[ 652-12-0 ]
methyl cis-4-(3,4,5,6-tetrafluorophthaloylamino)cyclohexanecarboxylate [ No CAS ]

References: [1]Journal of the American Chemical Society,2002,vol. 124,p. 11503 - 11513.

28
[ 652-12-0 ]
[ 473435-68-6 ]

References: [1]Journal of the American Chemical Society,2002,vol. 124,p. 11503 - 11513.

29
[ 652-12-0 ]
[ 194225-53-1 ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

30
[ 652-12-0 ]
[ 194225-54-2 ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

31
[ 652-12-0 ]
(R)-2-{1-[4-(acetylamino)phenyl]ethyl}-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

32
[ 652-12-0 ]
(S)-2-{1-[4-(acetylamino)phenyl]ethyl}-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2858 - 2865.

33
[ 652-12-0 ]
[ 3886-69-9 ]
(R)-2-(1-cyclohexylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
64%.	In chloroform;	Synthesis Example 5 Synthesis of (R)-2-(1-cyclohexylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione (Compound No.69) 220 mg of tetrafluorophthalic anhydride and 127 mg of (R)-α-methylbenzylamine were charged in an egg-plant type flask of 50 ml, followed by stirring under heating at a temperature of 180 C. for 1.5 hours. After cooled, the reaction product was dissolved in chloroform, purified by silica gel column chromatography (eluent; methylene chloride:methanol=30:1 v/v), recrystallized from a mixed solvent of n-hexane-ethyl acetate, to obtain 210 mg of the desired product as a colorless powder. Yield: 64%. m.p. 147-148 C.; [α]20D=-5.13 (C=0.658 AcOEt); MS(EI+) 329(M)+

References: [1]Patent: US6429212,2002,B1 .

34
[ 652-12-0 ]
[ 2627-86-3 ]
(S)-2-(1-cyclohexylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%.	In chloroform;	Synthesis Example 6 Synthesis of (S)-2-(1-cyclohexylethyl)-4,5,6,7-tetrafluoro-1H-isoindole-1,3-dione (Compound No.68) 220 mg of tetrafluorophthalic anhydride and 127 mg of (S)-α-methylbenzylamine were charged in an egg-plant type flask of 50 ml, followed by stirring under heating at a temperature of 180 C. for 1.5 hours. After cooled, the reaction product was dissolved in chloroform, purified by silica gel column chromatography (eluent; methylene chloride:methanol=30:1 v/v), recrystallized from a mixed solvent of n-hexane-ethyl acetate, to obtain 215 mg of the desired product as a colorless powder. Yield: 65%. m.p. 147-148 C.; [α]20D=5.26 (C=0.618 AcOEt); MS(EI+) 329(M)+

References: [1]Patent: US6429212,2002,B1 .

35
[ 652-12-0 ]
3,4,6-trifluorophthalic anhydride [ No CAS ]
[ 2251-54-9 ]

Yield	Reaction Conditions	Operation in experiment
4.72 g (22.2 mmol; 89%)	With sodium hydroxide; zinc; In water; ethyl acetate;	EXAMPLE 5.5 g (25 mmol) of tetrafluorophthalic anhydride were added under nitrogen to a solution of 3.58 g (89.5 mmol) of sodium hydroxide in 30 g of water. The mixture was then heated at 100 C., and 6.54 g (0.1 mol) of zinc dust were added. The course of the reaction was monitored by GC(TLC), and the reaction was complete after 12 hours. 50 ml portions of water and ethyl acetate were added and the voluminous solids were filtered off with suction and washed four times with 50 ml portions of water. The colorless filtrate was brought to a pH of 1 and extracted using ethyl acetate. Drying of the organic phases over MgSO4, filtration and removal of the solvent in vacuo gave 4.72 g (22.2 mmol; 89%) of colorless powder which could be identified as 3,4,6-trifluorophthalic acid (melting point 156-160 C). Azeotropic dehydration in boiling xylene gave 3,4,6-trifluorophthalic anhydride. 3,4,6-Trifluorophthalic acid: 19 F NMR (DMSO-d6, CFCl3): δ=-113.4 (B, F-6) (ddd, 1F, JAB =9.7 Hz, JBC =6.9 Hz, JBD =15.2 Hz) δ=-128.6 (C, F-4) (ddd, 1F, JAC =10.3 Hz, JBC =6.9 Hz, JCD =22.9 Hz) δ=-143.6 (D, F-3) (ddd, 1F, JAD =6.4 Hz, JBD =15.2 Hz, JCD =22.9 Hz) 1 H NMR (DMSO-d6, TMS): δ=7.80 (A, H-5) (ddd, 1H, JAB =9.7 Hz, JAC =10.3 Hz, JAD =6.4 Hz) MS: m/z[%]=55 (2.0), 61 (8.1), 80 (24.5), 99 (12.1), 111 (3.2), 130 (100), 158 (60.3), 202 ((M--H2 O)+, 32.2)

References: [1]Patent: US5200556,1993,A .

Historical Records

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Ester Cleavage • Fischer Indole Synthesis • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Lawesson's Reagent • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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CAS No.: 652-12-0

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