[ CAS No. 598-02-7 ] {[proInfo.proName]}

Name: 598-02-7|Diethyl hydrogen phosphate|95%
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SKU: A919746
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Quality Control of [ 598-02-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 598-02-7 ]

SDS Specification

Alternatived Products of [ 598-02-7 ]

Product Details of [ 598-02-7 ]

CAS No. :	598-02-7	MDL No. :	MFCD00039889
Formula :	C₄H₁₁O₄P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCQFCFPECQILOL-UHFFFAOYSA-N
M.W :	154.10	Pubchem ID :	654
Synonyms :	Diethyl phosphoric acid;DEP;diethyl hydrogen phosphate;DPF	Chemical Name :	Diethyl hydrogen phosphate

Calculated chemistry of [ 598-02-7 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.34
TPSA :	65.57 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	-0.03
Consensus Log Po/w :	0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	68.0 mg/ml ; 0.442 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	35.5 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	65.4 mg/ml ; 0.425 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.65

Safety of [ 598-02-7 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P312-P304+P340-P270-P363-P302+P352-P280-P310-P321-P305+P351+P338-P260-P322-P303+P361+P353-P405-P264-P330	UN#:	3265
Hazard Statements:	H314-H302-H312	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 598-02-7 ]

* 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.

Upstream synthesis route of [ 598-02-7 ]
Downstream synthetic route of [ 598-02-7 ]

[ 598-02-7 ] Synthesis Path-Upstream 1~8

1
[ 110-89-4 ]
[ 311-45-5 ]
[ 766-09-6 ]
[ 4972-36-5 ]
[ 598-02-7 ]
[ 6574-15-8 ]
[ 17659-67-5 ]
[ 14609-74-6 ]

Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 19, p. 9670 - 9676

2
[ 67-66-3 ]
[ 36653-82-4 ]
[ 4697-37-4 ]
[ 1623-14-9 ]
[ 598-02-7 ]
[ 3539-43-3 ]
[ 2197-63-9 ]

Reference： [1] Journal of the Chemical Society, 1929, p. 298

3
[ 2404-05-9 ]
[ 67-63-0 ]
[ 75-75-2 ]
[ 598-02-7 ]
[ 2736-99-4 ]
[ 926-06-7 ]

Reference： [1] Phosphorus and Sulfur and the Related Elements, 1983, vol. 18, p. 209 - 212

4
[ 67-56-1 ]
[ 598-02-7 ]
[ 24764-66-7 ]

Reference： [1] Beilstein Journal of Organic Chemistry, 2014, vol. 10, p. 2038 - 2054

5
[ 101-02-0 ]
[ 598-02-7 ]
[ 2510-86-3 ]
[ 4712-55-4 ]

Reference： [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 143 - 146

6
[ 101-02-0 ]
[ 598-02-7 ]
[ 4712-55-4 ]

Reference： [1] Phosphorus and Sulfur and the Related Elements, 1981, vol. 10, p. 143 - 146

7
[ 206666-54-8 ]
[ 618-42-8 ]
[ 65220-59-9 ]
[ 598-02-7 ]
[ 4540-33-4 ]

Reference： [1] Tetrahedron Letters, 1998, vol. 39, # 15, p. 2103 - 2106
[2] Tetrahedron Letters, 1998, vol. 39, # 15, p. 2103 - 2106

8
[ 206666-54-8 ]
[ 618-42-8 ]
[ 62217-21-4 ]
[ 65220-59-9 ]
[ 598-02-7 ]
[ 4540-33-4 ]
[ 49675-88-9 ]

Reference： [1] Tetrahedron Letters, 1998, vol. 39, # 15, p. 2103 - 2106

[ 598-02-7 ] Synthesis Path-Downstream 1~34

1
[ 35856-82-7 ]
[ 598-02-7 ]
[ 2736-99-4 ]
[ 5954-28-9 ]

Yield	Reaction Conditions	Operation in experiment
	In benzene at 70℃; for 2h;

Reference： [1]Schole, Juergen; Schole, Christine; Eikemeyer, Juergen; Krebs, Hans Christoph [Tetrahedron, 1994, vol. 50, # 4, p. 1125 - 1128]

2
[ 89424-83-9 ]
C₁₃H₁₉NO₃P^(1-)*Li⁽¹⁺⁾ [ No CAS ]
[ 6974-47-6 ]
[ 598-02-7 ]

Reference： [1]Tetrahedron Letters,1987,vol. 28,p. 1263 - 1266

3
[ 598-02-7 ]
[ 35231-44-8 ]
[ 92543-28-7 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 3139 - 3142
[2]Chemistry Letters,1993,p. 1179 - 1182

4
[ 65345-02-0 ]
[ 20030-44-8 ]
[ 598-02-7 ]
[ 6795-08-0 ]

Yield	Reaction Conditions	Operation in experiment
1: 51% 2: 31%	With sodium hydride In tetrahydrofuran for 2h; Ambient temperature;

Reference： [1]Sturtz, G.; Pondaven-Raphalen, A. [Phosphorus and Sulfur and the Related Elements, 1984, vol. 20, p. 35 - 48]

5
[ 65345-03-1 ]
[ 20030-44-8 ]
[ 598-02-7 ]
[ 38318-52-4 ]

Yield	Reaction Conditions	Operation in experiment
1: 82% 2: 5%	With sodium hydride In tetrahydrofuran for 2h; Ambient temperature;

Reference： [1]Sturtz, G.; Pondaven-Raphalen, A. [Phosphorus and Sulfur and the Related Elements, 1984, vol. 20, p. 35 - 48]

6
[ 2404-05-9 ]
[ 67-63-0 ]
[ 75-75-2 ]
[ 598-02-7 ]
[ 2736-99-4 ]
[ 926-06-7 ]

Reference： [1]Phosphorus and Sulfur and the Related Elements,1983,vol. 18,p. 209 - 212

7
[ 598-02-7 ]
[ 776-74-9 ]
[ 32636-65-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1993,p. 3139 - 3142

8
O-(diethoxyphosphinyl)-1,2-naphthoquinone oxime [ No CAS ]
[ 598-02-7 ]
[ 2886-29-5 ]

Yield	Reaction Conditions	Operation in experiment
77%	With hydrogenchloride In acetone -5 deg C, 1 h then 20 deg C, 2 h;

Reference： [1]Kutyrev, A. A.; Moskva, N. A.; Moskva, V. V.; Filicheva, O. Yu. [Journal of general chemistry of the USSR, 1988, vol. 58, # 8, p. 1578 - 1586][Zhurnal Obshchei Khimii, 1988, vol. 58, # 8, p. 1768 - 1778]

9
[ 2404-05-9 ]
[ 75-65-0 ]
[ 75-75-2 ]
[ 598-02-7 ]
[ 13232-08-1 ]
[ 16427-41-1 ]

Yield	Reaction Conditions	Operation in experiment
1: 96 % Spectr. 2: 4 % Spectr.	With 3-chloro-benzenecarboperoxoic acid

Reference： [1]Segall, Yoffi; Casida, John E. [Phosphorus and Sulfur and the Related Elements, 1983, vol. 18, p. 209 - 212]

10
[ 598-02-7 ]
[ 20191-75-7 ]
[ 167865-84-1 ]

Yield	Reaction Conditions	Operation in experiment
85%	With potassium <i>tert</i>-butylate In ammonia for 3h; Irradiation;

Reference： [1]Beugelmans, Rene; Chbani, Mohamed [Bulletin de la Societe Chimique de France, 1995, vol. 132, # 7, p. 729 - 733]

11
[ 598-02-7 ]
[ 771-14-2 ]
[ 167865-80-7 ]

Reference： [1]Bulletin de la Societe Chimique de France,1995,vol. 132,p. 729 - 733

12
[ 1889-58-3 ]
[ 598-02-7 ]
[ 98-11-3 ]

Reference： [1]Journal of Physical Organic Chemistry,1997,vol. 10,p. 427 - 434

13
[ 206666-54-8 ]
[ 618-42-8 ]
[ 62217-21-4 ]
[ 65220-59-9 ]
[ 598-02-7 ]
[ 4540-33-4 ]
[ 49675-88-9 ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 2103 - 2106

14
[ 206666-54-8 ]
[ 618-42-8 ]
[ 65220-59-9 ]
[ 598-02-7 ]
[ 4540-33-4 ]

Reference： [1]Tetrahedron Letters,1998,vol. 39,p. 2103 - 2106
[2]Tetrahedron Letters,1998,vol. 39,p. 2103 - 2106

15
[ 92543-28-7 ]
[ 598-02-7 ]
[ 72433-26-2 ]

Yield	Reaction Conditions	Operation in experiment
	With HEPES buffer In water; acetonitrile UV-irradiation;

Reference： [1]Schade, Bjoern; Hagen, Volker; Schmidt, Reinhard; Herbrich, Ralph; Krause, Eberhard; Eckardt, Torsten; Bendig, Juergen [Journal of Organic Chemistry, 1999, vol. 64, # 25, p. 9109 - 9117]

16
[ 5954-28-9 ]
[ 598-02-7 ]

Yield	Reaction Conditions	Operation in experiment
	Hydrogenation;

Reference： [1]Jacobson et al. [Journal of the American Chemical Society, 1957, vol. 79, p. 2608,2611]

17
[ 598-02-7 ]
[ 33657-49-7 ]
butyroyloxymethyl diethyl phosphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
50%	With triethylamine In N,N-dimethyl-formamide at 70℃; for 4h;

Reference： [1]Nudelman, Abraham; Gnizi, Elisheva; Katz, Yifat; Azulai, Revital; Cohen-Ohana, Mirit; Zhuk, Regina; Sampson, Sanford R; Langzam, Leah; Fibach, Eitan; Prus, Eugenia; Pugach, Victoria; Rephaeli, Ada [European Journal of Medicinal Chemistry, 2001, vol. 36, # 1, p. 63 - 74]

18
[ 126-75-0 ]
[ 598-02-7 ]
[ 26750-44-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium perchlorate In acetonitrile at 25℃;

Reference： [1]Kazankov; Sergeeva; Borisenko; Zatsman; Ryabov [Russian Chemical Bulletin, 2001, vol. 50, # 10, p. 1844 - 1848]

19
sodium carbonate (NaHCO₃) [ No CAS ]
Triethylamine (Et₃ N)(5 ml, 1.2 eq) [ No CAS ]
[ 598-02-7 ]
[ 33657-49-7 ]
butyroyloxymethyl diethyl phosphate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	In dimethylformamide [DMF]	1 (COMPOUND 1) (COMPOUND 1) The synthesis of butyroyloxymethyl diethyl phosphate (BODP) was carried out as follows: Triethylamine (Et3 N)(5 ml, 1.2 eq) was added dropwise to a stirred solution of diethyl phosphate (4.1 g, 30 mmol) and chloromethyl butyrate (4.12 g, 1 eq) in dry dimethylformamide (DMF) (10 mL), at room temperature under nitrogen. The reaction mixture was heated at 65° C. for three hours whereby a large amount of precipitate formed and thin layer chromatography (TLC: CHCl3:MeOH 7:1, detection-vanillin) showed that most of the acid had reacted. The precipitate was filtered and washed with ethyl acetate. The filtrate was partitioned between water and ethyl acetate. The aqueous phase was extracted back with a small amount of ethyl acetate, and the combined organic phase was washed three times with water, three times with a 5% solution of sodium carbonate (NaHCO3) and twice with brine, dried with magnesium sulfate (MgSO4) and evaporated to give the crude product as a yellowish material (1.6 g, 65% yield) which was chromatographed on silica gel (60 g, ethyl acetate:hexane:isopropanol 8:8:1). The product was found in the second fraction. The pure product (1 g, 40% yield) was a colorless oil. Additional compounds of the invention are provided in Table I. These compounds are those of Formula I having the designated groups. These compounds may be synthesised in a manner analogous to the method of Example 1 or as provided in the Detailed Description of the Invention.

Reference： [1]Current Patent Assignee: MOR RESEARCH APPLICATIONS LTD; BAR-ILAN UNIVERSITY - US6030961, 2000, A

20
[ 598-02-7 ]
[ 524684-52-4 ]
[ 1178586-95-2 ]

Yield	Reaction Conditions	Operation in experiment
62%	With dmap; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; tetrachloromethane; acetonitrile; at 20℃; for 8h;	Example 5: 2-[3-Fluoro-4-(phosphonooxy)phenyl]-7-vinyl-1,3-benzoxazol-5-yl dihydrogen phosphateStep 1: 2-{4-[(Diethoxyphosphoryl)oxy]-3-fluorophenyl}-7-vinyl-1,3-benzoxazol-5-yl diethyl phosphate ; <n="38"/>A solution of diethyl phosphate (10 mmole, 1381 mg) in acetonitrile (72 ml_) was added dropwise over 120 minutes to a solution of <strong>[524684-52-4]ERB-041</strong> (4 mmole, 1085 mg) in anhydrous tetrahydrofuran (72 ml) containing N,N-diisopropylethylamine (15 mmole, 1938 mg), A- di(methylamino)pyridine (0.75 mmole, 92 mg) and carbon tetrachloride (38 mmole, 5844 mg) at ambient temperature. After stirring the reaction mixture for 6 hours at ambient temperature water (100 mL) was added, concentrated in vacuo and the product extracted with ethyl acetate (2 x 70 mL). The combined organic phase was washed with brine, separated, dried over magnesium sulfate, filtered and the filtrate evaporated in vacuo. The obtained oily residue was subjected to HPLC purification. Elution with 3% methanol in hexane containing 10% dichloromethane on a primesphere CN column (5 x 15 cm) furnished after evaporation of the solvent 1350 mg (62%) of the title compound as a dense colorless oil in 99.6% purity. MS [ES]+: m+H 544.1.

Reference： [1]Patent: WO2009/100335,2009,A1 .Location in patent: Page/Page column 36-37

21
[ 598-02-7 ]
[ 524684-52-4 ]
[ 1178586-90-7 ]

Yield	Reaction Conditions	Operation in experiment
93%	With dmap; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; tetrachloromethane; acetonitrile; at 20℃; for 24h;	Example 1: Sodium 2-fluoro-4-(5-hydroxy-7-vinylbenzo[d]oxazol-2-yl)phenyl phosphate; Step 1: Diethyl 2-fluoro-4-(5-hydroxy-7-vinylbenzo[d]oxazol-2-yl)phenyl phosphateA solution of diethyl phosphate (10 mmole, 1381 mg) in acetonitrile (145 mL) was added dropwise over 120 minutes to a solution of 2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1 ,3-benzoxazol- 5-ol (10 mmole, 2712 mg) in anhydrous tetrahydrofuran (145 mL) containing N, N- diisopropylethylamine (20 mmole, 2585 mg), 4-di(methylamino)pyhdine (1 mmole, 122.1 mg) and carbon tetrachloride (50 mmole, 7691 mg) at ambient temperature. After stirring the reaction mixture for 22 hours at ambient temperature the mixture was concentrated in vacuo to -1/5 of its volume then water (200 mL) was added and the product extracted with diethyl ether (3 x 70 mL). The combined organic phase was washed with brine, separated, dried over magnesium sulfate, filtered and the filtrate evaporated in vacuo. The obtained solid residue was subjected to high vacuum (2 Torr) for 24 hours yielding 3800 mg (93%) of the title compound as an off-white solid; m.p. 95-7 0C. MS [ES]+: m+H 408.1. MS [ESf: m-H 406.1.

Reference： [1]Patent: WO2009/100335,2009,A1 .Location in patent: Page/Page column 35

22
[ 598-02-7 ]
[ 886362-84-1 ]
[ 1428526-11-7 ]

Yield	Reaction Conditions	Operation in experiment
1 g	With tetrakis(triphenylphosphine) palladium⁽⁰⁾; triethylamine In toluene at 100℃; for 48h;	1.C Step C: Diethyl 4-(amino(4-methoxyphenyl methyl phenylphosphonate (1-1-d) To a mixture of (4-bromophenyl)(4-methoxyphenyl)methanamine, l-l-c,(2g, 6.8 mmol), diethyl phosphate( 1.1 g, 8.2mmol) and Et3N(1.3g, 10.2mmol) in toluene (25ml) was added Pd(PPh3)4 (1.5g, 20%). The mixture was allowed to stir for two days at 100 °C. The mixture was then diluted with saturated NH4CI and extracted with EtOAc. The organic layer was dried over Na2S04, concentrated, and purified over silica gel (5% MeOH/DCM) to obtain as an oil, 1-1-d, (l .OOg). 1HNMPv (300MHZ, DMSO-d): 1.29(m, 6H), 3.77(s, 3H), 4.10(m, 4H), 5.19(s, 1H), 6.82(d, 2H), 7.26(d, 2H), 7.48(d, 2H), 7.74(d, 2H).

Reference： [1]Current Patent Assignee: MERCK & CO INC - WO2013/40790, 2013, A1 Location in patent: Page/Page column 32; 33

23
[ 598-02-7 ]
[ 615-67-8 ]
[ 1417412-87-3 ]

Reference： [1]New Journal of Chemistry,2013,vol. 37,p. 1150 - 1156

24
[ 110-89-4 ]
[ 311-45-5 ]
[ 766-09-6 ]
[ 4972-36-5 ]
[ 598-02-7 ]
[ 6574-15-8 ]
[ 17659-67-5 ]
O-ethyl piperidinophosphate monoester [ No CAS ]
[ 14609-74-6 ]

Reference： [1]Journal of Organic Chemistry,2013,vol. 78,p. 9670 - 9676

25
[ 598-02-7 ]
[ 121-01-7 ]
[ 122-51-0 ]
C₁₆H₂₅F₃N₂O₈P₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 130℃; for 15h;	General procedure: Amine (0.03 mol), triethyl orthoformate (0.032 mol) and diethyl phosphite(0.062 mol), were heated and at the same time stirred at a temperature of ?130C ona heating plate (125C in the reaction medium) of a Radley?s Carousel apparatus for15 h. The mixture was cooled, and the volatile components removed using a rotatoryevaporator. The resulting diethyl aminomethylenebisphosphonate was dissolved in ethylacetate (100 mL) and purified by washing with water (100 mL), saturated sodiumchloride solution (100 mL), and again with water (100 mL). The solution was driedover anhydrous MgSO4 and the solvent was evaporated in vacuum. The crude reactionproduct was hydrolyzed by boiling with 20 cm3 of 6N hydrochloric acid for 10-12 h. Aftercooling, the volatile components were removed from the reaction mixture using a rotatoryevaporator and the resulting oil dissolved in water, destained with active charcoal andpurified by crystallization from an appropriately selected system (water, water/ethanol, orwater/methanol).

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,2015,vol. 190,p. 2164 - 2172

26
[ 598-02-7 ]
[ 122-51-0 ]
[ 210169-05-4 ]
C₁₄H₂₅FN₂O₆P₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 130℃; for 15h;	General procedure: Amine (0.03 mol), triethyl orthoformate (0.032 mol) and diethyl phosphite(0.062 mol), were heated and at the same time stirred at a temperature of ?130C ona heating plate (125C in the reaction medium) of a Radley?s Carousel apparatus for15 h. The mixture was cooled, and the volatile components removed using a rotatoryevaporator. The resulting diethyl aminomethylenebisphosphonate was dissolved in ethylacetate (100 mL) and purified by washing with water (100 mL), saturated sodiumchloride solution (100 mL), and again with water (100 mL). The solution was driedover anhydrous MgSO4 and the solvent was evaporated in vacuum. The crude reactionproduct was hydrolyzed by boiling with 20 cm3 of 6N hydrochloric acid for 10-12 h. Aftercooling, the volatile components were removed from the reaction mixture using a rotatoryevaporator and the resulting oil dissolved in water, destained with active charcoal andpurified by crystallization from an appropriately selected system (water, water/ethanol, orwater/methanol).

Reference： [1]Phosphorus, Sulfur and Silicon and the Related Elements,2015,vol. 190,p. 2164 - 2172

27
[ 598-02-7 ]
[ 83922-54-7 ]
diethyl (hydroxy(4-(methylsulfonamido)phenyl)methyl)phosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87%	With sodium methylate; In methanol; at 20℃; for 12h;	Step 1) diethyl (hydroxy (4- (methylsulfonamido) phenyl) methyl) phosphonate To a mixture of N- (4-formylphenyl) methanesulfonamide (2 g, 10 mmol) and diethyl phosphate (1.4 g, 10 mmol) was added a solution of sodium methoxide in methanol (0.5 mL, 0.25 mmol) . The mixture was stirred at rt for 12 hours. The reaction mixture was diluted with dichloromethane (20 mL) and washed with saturated aqueous NH4Cl (10 mL) , and dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE : EtOAc (V : V) 10 : 1 to give diethyl (hydroxy (4- (methylsulfonamido) phenyl) methyl) phosphonate as gray oil (2.9 g, 87) .[1120]MS (ESI, pos. ion) m/z: 338.3 [M+H]+.

Reference： [1]Patent: WO2015/197028,2015,A1 .Location in patent: Paragraph 00143

28
[ 6027-13-0 ]
[ 54436-53-2 ]
[ 598-02-7 ]
C₁₀H₁₁N₃O₆S [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2016,vol. 14,p. 6479 - 6486

29
[ 598-02-7 ]
[ 134-32-7 ]
[ 91301-03-0 ]
diethyl ((naphthalen-1-ylamino)(2-oxo-1,2-dihydroquinolin-3-yl)methyl)phosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79.1%	Stage #1: 1-amino-naphthalene; 3-formyl-2-quinolone In toluene at 20℃; for 0.166667h; Stage #2: Diethyl phosphate In toluene for 2h;	1.2 [2-(1H)-quinolinone-3-yl]-1-naphthylamine methylphosphonate 2 mmol of 3-formyl-2- (1H) -quinolinone and 2 mmol of 1-naphthylamine were added to 15 ml of toluene, and the mixture was stirred at room temperatureAfter 10 min, 2 mmol of diethyl phosphite was added and reacted for 2 h. After stripping, the residue was extracted with V (petroleum ether): V (ethyl acetate) = 3: 1Column chromatography, a light yellow solid, yield 79.1%

Reference： [1]Current Patent Assignee: HUNAN UNIVERSITY - CN105566389, 2016, A Location in patent: Paragraph 0028; 0029; 0032

30
[ 1196-57-2 ]
[ 598-02-7 ]
diethyl (3-oxo-3,4-dihydroquinoxalin-2-yl)phosphonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With dipotassium peroxodisulfate In acetonitrile at 100℃; for 8h;	2 Preparation of diethyl (3-oxo-3,4-dihydroquinoxalin-2-yl) phosphonate A solution of quinoxaline-2 (1H) -one in 0.2 mmol,Diethyl phosphate 0.6 mmol,Potassium persulfate 0.6 mmol,Acetonitrile 2.0 mL,Was added to 10 mL of the reaction tube,Placed in an oil bath at 100 ° C,Under air conditions for 8 h.Stop the reaction,Cool to room temperature.The reaction solution was spin-dried with a rotary evaporator,47.9 mg of the desired product was isolated by column chromatography,The yield was 85%.

Reference： [1]Current Patent Assignee: HUAQIAO UNIVERSITY - CN105037425, 2017, B Location in patent: Paragraph 0024; 0025; 0026

31
[ 598-02-7 ]
[ 50-65-7 ]
C₁₇H₁₉Cl₂N₂O₇P [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		<strong>[50-65-7]<strong>[50-65-7]Niclosamid</strong>e</strong> 1(2 mmol) was mixed with 10 mL of anhydrous CH3CN. Then at - 10 OC was added CC14 (10 mmol), DIPEA (4 mmol) and DMAP (0.5 mmol). The reaction mixture was then stirred at this temperature for 10 minutes. Then diethyl phosphate (3 mmol) was added drop- wise and the resulting mixture was stirred at -10 C. until reaction was complete. At 0 C., the reaction was quenched with 50 mL of 0.5 mol/L KH2PO4. The resulting mixture was warmed to room temperature. The mixture was extracted with three 50 mL portions of ethyl acetate. The combined organic layer was then washed with 50 mL of water and brine. The organic extract was dried over magnesium sulphate and concentrated, providing 2 as a pale yellow solid, which was directly used in the next step.

Reference： [1]Patent: US2018/15153,2018,A1 .Location in patent: Paragraph 0324; 0325; 0326

32
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[ 679-37-8 ]
[ 598-02-7 ]
[ 762-04-9 ]
thiophosphoric acid O,O'-diethyl ester S-(3-hydroxypropyl) ester [ No CAS ]

Reference： [1]RSC Advances,2020,vol. 10,p. 13820 - 13823

33
[ 598-02-7 ]
[ 1025720-94-8 ]
[ 122-51-0 ]
[ 2454557-83-4 ]

Yield	Reaction Conditions	Operation in experiment
16%	In toluene at 120℃; for 16h;	C4 Preparation of tetraethyl (((3-chloro-4-(4-(4-ethoxy-l-(4-fluorophenyl)-2- oxo-1, 2-dihydropyridine-3-carboxamido)-2-fluorophenoxy) pyridin-2-yl) amino) methylene) bis(phosphonate) (Step-C4): To a stirred solution of N-(4-((2-amino-3-chloropyridin-4-yl) oxy)-3- fluorophenyl)-4-ethoxy-l-(4-fluorophenyl)-2-oxo-l,2-dihydropyridine-3-carboxamide (100 mg, 0.195 mmol) in toluene (2 mL) were added Diethyl phosphate (161mg, 1.171 mmol) and triethyl orthoformate (34 mg, 0.234 mmol) at RT. The reaction mixture was stirred at 120°C for 16 h. The progress of the reaction was monitored by TLC. After completion of reaction, the reaction mixture was diluted with DCM (10 mL) and was washed with saturated NaHCO3 solution (5mL), brine (5mL) and dried over anhydrous Na2SO4, concentrated under reduced pressure to get crude compound. The crude compound was purified by preparative TLC by using 7% methanol in ethyl acetate to get title compound-9 (25 mg, 16 % Yield) as off white solid.Rf: 0.4, mobile Phase: 10% methanol in ethyl acetate.1H NMR (400 MHz, CDC13) d 1.25 (s, 15H),1.56 (s, 4H),1.58 (s, 2H), 2.04 (s, 2H),4.1 1-4.20 (m, 8H), 4.33 (q, 2H), 5.47-5.66 (m, 2H), 6.03-6.04 (d, J = 5.58Hz, 1H), 6.36 (d, J = 7.87Hz, 1 H), 7.04 (t, J = 8.75Hz, 1H), 7.21-7.26 (m, 4H), 7.34-7.37 (m, 2H), 7.50 (d, J = 7.84Hz, 1H), 7.82 (d, 5.72Hz, 1H), 7.88 (dd, J1,3=12.5Hz, J2,4=12.5Hz 1H), 1 1.62 (s, 1 H).LC-MS m/z (M+H): 799.17

Reference： [1]Current Patent Assignee: TRANSLATIONAL GENOMICS RESEARCH INSTITUTE; UNIVERSITY OF UTAH - WO2020/150307, 2020, A1 Location in patent: Paragraph 0089; 001100-00111

34
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Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: ethanol With phosphorous pentoxide at 26℃; for 2h; Green chemistry; Stage #2: ethanol With 1-n-butyl-3-methylimidazolium tetrafluoroborate at 175℃; for 4.5h; Microwave irradiation; Green chemistry;	Direct Esterification of the Mixture of Mono- and Dialkylphosphates (1a/2a, 1b/2b, 1c/2c and 1d/2d); General procedure: To a mixture of monoalkylphosphate 1 (0.60 g) (ca. 56%) and dialkylphosphate 2 (ca. 44%) (obtained as described above) in alcohol (15 equiv, BuOH: 4.5 mL, 0.052 mol, PentOH: 4.8 mL, 0.047 mol, PrOH: 4.2 mL, 0.056 mol, EtOH: 3.8 mL) was added [bmim][BF4] (10 mol%, 62 μL, 54 μL, 72 μL and 80 μL, respectively), and the contents of the vial were irradiated in the MW reactor at 175-200 °C for 2-4.5 h (see Table 3). The crude mixtures of the esters 2a-d obtained on evaporation were suitable for further transformation without purification, but if the diester acid (2) was the target, the oily residue was purified by column chromatography using a silica gel layer of 20 cm and ethyl acetate as the eluent to furnish the corresponding dialkylphosphates (2a-d) as colourless oils.

Reference： [1]Harsági, Nikoletta; Keglevich, György; Kiss, Nóra Zsuzsa [Synthesis, 2022]

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[ 598-02-7 ] Synthesis Path-Upstream 1~8

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