[ CAS No. 94317-64-3 ] {[proInfo.proName]}

Name: 94317-64-3|N-(n-Butyl)thiophosphorictriamide|97%
Brand: Ambeed
SKU: A105962
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Quality Control of [ 94317-64-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 94317-64-3 ]

SDS Specification

Alternatived Products of [ 94317-64-3 ]

Product Details of [ 94317-64-3 ]

CAS No. :	94317-64-3	MDL No. :	MFCD00269941
Formula :	C₄H₁₄N₃PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEPPIYNOUFWEPP-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	93502
Synonyms :	NBPT

Calculated chemistry of [ 94317-64-3 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	45.13
TPSA :	105.97 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	16.4 mg/ml ; 0.0978 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.621 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	15.6 mg/ml ; 0.0935 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Safety of [ 94317-64-3 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H318-H361	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 94317-64-3 ]

* 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 [ 94317-64-3 ]
Downstream synthetic route of [ 94317-64-3 ]

[ 94317-64-3 ] Synthesis Path-Upstream 1~7

1
[ 6141-81-7 ]
[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
95.1%	at -45 - 25℃; for 2.1 h;	Ammonia gas through a cold hydrazine, can be seen from the outside by the emergence of liquid ammonia, the system to take a certain amount of liquid ammonia, in a four-necked flask equipped with stirring start the cooling device, Maintaining the temperature at _45 ° C, adding liquid ammonia 12. 75g, gradually dropping the first step of the pre-cooling reaction liquid, start the reaction, the dropping time remained at 1.5 hours, sampling detection, when not involved in the reaction of N - n-butylaminothiophosphoryl dichloride in 2percent of the total mass of N-n-butylaminothiophosphoryl dichloride, the temperature was raised to 25 ° C and the samples were analyzed until the substitution The total time of 2 hours and 5 minutes, the product is filtered, washed, stripped, with n-hexane recrystallization to be N-n-butyl phosphorothioate The purity of the product was 98.7percent and the yield was 95.1percent.
70%	With ammonia In toluene at -40 - 70℃;	Into a 4-liter sulfonation flask equipped with a mechanical stirrer, a thermometer, a dosing funnel with a calcium chloride stopper and cooled to the temperature of -40° C., 300 ml of dry toluene (water content500 ppm) and 15 equivalents of liquid ammonia (30 mol) were poured. 2250 ml of cooled (-17 ° C.) NBPCl₂solution obtained in the previous step was added at cooling and stirring by such a rate that the temperature of the reaction mixture does not rise over -18 ° C. After all the NBPCl₂toluene solution was added, cooling of the reaction mixture was ceased and the resulting suspension was stirred for 1 hour without any tempering. During another 1 hour, the suspension was warmed to the room temperature, and during one more hour, the suspension was heated to 65-70° C. A fume hood is recommended. After 30 minutes, the suspension was heat-filtered. The filtration cake of NH₄Cl was washed with 50 ml of hot toluene (70° C.). The combined toluene filtrates were cooled to 3-5° C., the resulting product suspension was stirred for 3 hours and then filtered. The filtration cake of the product was washed with 50 ml of cold toluene (3-5° C.), thoroughly sucked, dried, weighed and analysed. 234.0 g of white crystalline product NBPT (70percent of the calculated yield) was obtained, with the purity of 97.0percent (HPLC). A purity of NBPT greater than 99.0percent was achieved by simple re-crystallization from toluene.

Reference： [1] Patent: CN105399767, 2016, A, . Location in patent: Paragraph 0045; 0047
[2] Patent: US2011/196172, 2011, A1, . Location in patent: Page/Page column 4
[3] Chemische Berichte, 1956, vol. 89, p. 1768,1770
[4] Patent: US2011/28761, 2011, A1, . Location in patent: Page/Page column 4
[5] Patent: CN105440073, 2016, A, . Location in patent: Paragraph 0038; 0041

2
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[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
89%	Stage #1: at 25℃; for 0.00555556 h; Large scale Stage #2: at 15℃; Large scale	In this example, 3.46 kg (2.04 mol) of thiophosphoric acid and 2.768 kg of methylene chloride were mixed, and 1.465 kg (2.0 mol) of n-butylamine was added to 2.637 kg of methylene chloride at the same time into a Corning microchannel (2.0 mol) of 10percent NaOH solution was injected into the metering plunger pump, and the back pressure valve was adjusted to 0 Pa to control the speed of material entry, and the three materials were uniformly used, and the temperature Control at 25 , the reaction time is 20s.When the material enters the third plate, it is cooled to 15 , and the fourth plate is fed with NH314.96kg (8.8mol) at 15 . The material is separated by gas-liquid separation, and the inorganic layer is separated. After partial distilling off of methylene chloride, the product was cooled and crystallized, and filtered to obtain NBPT. The total yield was 89percent, the product mass fraction was over 98percent, and the melting point was 57.8 -58.5
85.1%	Stage #1: With trichlorothiophosphine In toluene at 20℃; for 1 h; Stage #2: With ammonia In toluene at 0 - 65℃;	Solution of 5.0 ml dry n-butylamine, 99percent (3.7 g, 50 mmol) in 25 ml dry toluene (molecular sieve type 4A was used for drying toluene) was added to the solution of 2.6 ml PSCl₃, 98percent (4.34 g, 25 mmol) in 5 ml dry toluene during 1 h with cooling to room temperature (RT). The solid phase containing n-butylammonium chloride was removed from the resulting suspension by filtration, carefully sucked and washed with 10 ml of dry toluene. The combined toluene filtrates were cooled to 0° C. (water with ice bath) and then ammonia was added in ten portions of about 2 ml/portion, one portion every 20 minutes. The resulting suspension was stirred without cooling for additional 1 h, then heated to 65° C. and filtered at this temperature. The hot solution was cooled to RT, stirred for 1 h and the precipitated N-(n-butyl)thiophosphoric triamide (NBPT) was separated by filtration. The crude NBPT was carefully sucked and washed with 10 ml of toluene. The yield of crude NBPT was 3.35 g (80percent) with the purity of 96percent. Repeated recrystallization of the crude NBPT from toluene (1 g/6 ml, 70° C./20° C.) provided the yield of NBPT of 2.85 g (85.1percent) with the purity of >99percent (³¹P-NMR, the ³¹P chemical shift for NBPT is 59.88 ppm-a singlet after ¹H-decoupling).

Reference： [1] Patent: CN105254664, 2016, A, . Location in patent: Paragraph 0062; 0063
[2] Patent: US2011/196172, 2011, A1, . Location in patent: Page/Page column 3

3
[ 6141-81-7 ]
[ 94317-64-3 ]
[ 12125-02-9 ]

Yield	Reaction Conditions	Operation in experiment
70%	With ammonia In toluene at -40 - 70℃;	Into a 4-litre sulfonation flask equipped with a mechanical stirrer, a thermometer, a dosing funnel with a calcium chloride stopper and cooled to the temperature of -40 ⁰C, 300 ml of dry toluene (water content < 500 ppm) and 15 equivalents of liquid ammonia (30 mol) were poured. 2250 ml of cooled (-17 °C) NBPCl₂ solution obtained in the previous step was added at cooling and stirring by such a rate that the temperature of the reaction mixture does not rise over -18 °C. After all the NBPCl₂ toluene solution was added, cooling of the reaction mixture was ceased and the resulting suspension was stirred for 1 hour without any tempering. During another 1 hour, the suspension was warmed to the room temperature, and during one more hour, the suspension was heated to 65-70 °C. A fume hood is recommended. After 30 minutes, the suspension was heat-filtered. The filtration cake of NH₄Cl was washed with 50 ml of hot toluene (70 ⁰C). The combined toluene filtrates were cooled to 3-5 °C, the resulting product suspension was stirred for 3 hours and then filtered. The filtration cake of the product was washed with 50 ml of cold toluene (3- 5⁰C), thoroughly sucked, dried, weighed and analysed. 234.0 g of white crystalline product NBPT (70 percent of the calculated yield) was obtained, with the purity of 97.0 percent (HPLC). A purity of NBPT greater than 99.0 percent was achieved by simple re- crystallization from toluene.

Reference： [1] Patent: WO2010/45895, 2010, A2, . Location in patent: Page/Page column 11

4
[ 71363-38-7 ]
[ 94317-64-3 ]

Reference： [1] Patent: CN105131031, 2017, B, . Location in patent: Paragraph 0033; 0035; 0036; 0037; 0045; 0048; 0050

5
[ 102-82-9 ]
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[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
66%	Stage #1: With trichlorothiophosphine In ethyl acetate at 20 - 30℃; for 3 h; Stage #2: With ammonia In ethyl acetate at 0℃;	Example 1 Preparation of N-n-butylthiophosphohc Triamide (NBPT) In Accordance With Case 2 423.5 g (2.5 mol) of thiophosphoryl chloride and 937.5 g of ethyl acetate were initially introduced. A mixture of 193.7 g (2.65 mol) of n-butylamine, 440.2 g (2.375 mol) of tributylamine and 316.6 g of ethyl acetate were added drop-wise to this mixture at not more than 30° C. The temperature was maintained at 30° C. by cooling. This gave a clear solution. Stirring of the mixture was continued for 3 hours at room temperature. Thereafter, ammonia at 0° C. was passed in until the uptake was complete. The ammonia uptake amounted to 5 to 6 mol equivalents. This gave a fluid suspension of precipitated ammonium chloride and N-n-butylthiophosphoric triamide as product of value, dissolved in ethyl acetate. The mixture was warmed to room temperature. 1406 g of water were added and stirring was continued at room temperature. During this process, all of the ammonium chloride dissolved.

Reference： [1] Patent: US2008/287709, 2008, A1, . Location in patent: Page/Page column 7
[2] Patent: US2008/287709, 2008, A1, . Location in patent: Page/Page column 7

6
[ 107-10-8 ]
[ 109-73-9 ]
[ 94317-64-3 ]

Reference： [1] Patent: CN105440073, 2016, A, . Location in patent: Paragraph 0046; 0047; 0048; 0049

7
[ 109-73-9 ]
[ 94317-64-3 ]
[ 3858-78-4 ]

Reference： [1] Patent: WO2010/45895, 2010, A2, . Location in patent: Page/Page column 8

[ 94317-64-3 ] Synthesis Path-Downstream 1~16

1
[ 6141-81-7 ]
[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
95.1%	With ammonia; at -45 - 25℃; for 2.1h;	Ammonia gas through a cold hydrazine, can be seen from the outside by the emergence of liquid ammonia, the system to take a certain amount of liquid ammonia, in a four-necked flask equipped with stirring start the cooling device, Maintaining the temperature at _45 C, adding liquid ammonia 12. 75g, gradually dropping the first step of the pre-cooling reaction liquid, start the reaction, the dropping time remained at 1.5 hours, sampling detection, when not involved in the reaction of N - n-butylaminothiophosphoryl dichloride in 2% of the total mass of N-n-butylaminothiophosphoryl dichloride, the temperature was raised to 25 C and the samples were analyzed until the substitution The total time of 2 hours and 5 minutes, the product is filtered, washed, stripped, with n-hexane recrystallization to be N-n-butyl phosphorothioate The purity of the product was 98.7% and the yield was 95.1%.
70%	With ammonia; In toluene; at -40 - 70℃;	Into a 4-liter sulfonation flask equipped with a mechanical stirrer, a thermometer, a dosing funnel with a calcium chloride stopper and cooled to the temperature of -40 C., 300 ml of dry toluene (water content500 ppm) and 15 equivalents of liquid ammonia (30 mol) were poured. 2250 ml of cooled (-17 C.) NBPCl2 solution obtained in the previous step was added at cooling and stirring by such a rate that the temperature of the reaction mixture does not rise over -18 C. After all the NBPCl2 toluene solution was added, cooling of the reaction mixture was ceased and the resulting suspension was stirred for 1 hour without any tempering. During another 1 hour, the suspension was warmed to the room temperature, and during one more hour, the suspension was heated to 65-70 C. A fume hood is recommended. After 30 minutes, the suspension was heat-filtered. The filtration cake of NH4Cl was washed with 50 ml of hot toluene (70 C.). The combined toluene filtrates were cooled to 3-5 C., the resulting product suspension was stirred for 3 hours and then filtered. The filtration cake of the product was washed with 50 ml of cold toluene (3-5 C.), thoroughly sucked, dried, weighed and analysed. 234.0 g of white crystalline product NBPT (70% of the calculated yield) was obtained, with the purity of 97.0% (HPLC). A purity of NBPT greater than 99.0% was achieved by simple re-crystallization from toluene.
	With tri-n-propylamine; ammonia; tripropylamine hydrochloride; at 0℃;	Example 4; 275.14 kg/h of a mixture (0 C.) of dichloride (63.0 kg/h), tripropylamine (4.4 kg/h), tripropylamine hydrochloride (55 kg/h) and ethyl acetate (152.43 kg/h) are mixed with each other together with 107.3 kg/h of liquid ammonia (0 C.) in a mixing nozzle with a mixing time of <0.1 s. The mixing is performed at a high shear rate and a sharp drop in pressure.The mixing product is conveyed to a pressurized tube reactor. The product mixture is processed by distillation and under mild thermal conditions at low pressures. At the exit of the reaction stage, 49.07 kg/h of thiophosphoric triamide (NBPT) are formed.

With ammonia; In ethyl acetate; at 0 - 25℃; for 3.08333h;

In the second four-necked flask, 60 g of ethyl acetate was added, and ammonia gas was continuously introduced. The pre-cooled filtered first-step reaction liquid was gradually added, and the reaction was started at 0 C, Maintained at 1 hour,During the introduction of ammonia in the total amount of 18.5L,Sampling detection,When the N-n-butylaminothiophosphoryl dichloride not participating in the reaction accounts for 2% of the mass of the whole N-butylaminothiophosphoryl dichloride, the temperature is raised and raised to 25 C, The total time of the ammoniation process and the temperature return process was 2 hours and 5 minutes. The product was filtered, washed, stripped, and recrystallized from n-hexane to give the title compound as a white solid.N-n-butylThiophosphoric triamideThe purity of the product was 98.7% and the yield was 95.1%

Reference： [1]Patent: CN105399767,2016,A .Location in patent: Paragraph 0045; 0047
[2]Patent: US2011/196172,2011,A1 .Location in patent: Page/Page column 4
[3]Chemische Berichte,1956,vol. 89,p. 1768,1770
[4]Patent: US2011/28761,2011,A1 .Location in patent: Page/Page column 4
[5]Patent: CN105440073,2016,A .Location in patent: Paragraph 0038; 0041

Yield	Reaction Conditions	Operation in experiment
	With water; In dipropyleneglycol monomethylether; at 20℃; for 168 - 2016h;Reactivity;	Example 3; Stability of the solutions in time; A high stability of N-(n-butyl) thiophosphoric triamide (NBPT) in the solvent system is the key issue for the long-term storage of its solutions. During a longer storage period, the presence of water causes the decomposition of <strong>[94317-64-3]N-(n-butyl)thiophosphoric triamide</strong> (NBPT) into non-effective substances and is the main cause of the NBPT degradation during the long-term storage.The solvent systems of the present invention show a stabilizing effect towards NBPT. All glycol ethers used in this example are commercially available in very good quality (the content of water does not exceed the concentration of 0.05 wt. %). Nevertheless, to confirm the stabilization effect of the solvents, the content of water was artificially increased to 1 wt. %. The thus adjusted solvent systems simulate the effect of the moisture on NBPT (higher contents of the moisture than 1 wt. % are uncommon).For the verification of the long-term stability of NBPT solutions in glycol ethers containing 1 wt. % of water, the following glycol ethers were selected: dipropyleneglycol monomethylether (MDPG) diethyleneglycol monomethylether (MDGE) triethyleneglycol monomethylether (MTGE)The solutions of NBPT in these solvents having the concentration ca 20 wt. % (weighed portion) were stored at room temperature at daylight in glass, well-sealed vials.The determination of the content of NBPT in individual terms was carried out by reverse-phase HPLC with UV detection in the mobile phase containing 25 vol. % acetonitrile and 75 vol. % 0.005M ammonium acetate. The chromatogram was evaluated at the wavelength of 193 nm. The mobile phase flow was 1 ml/min, the column temperature was 40 0C. The injected volume was 5 mul. The evaluation was carried out by the method of external standard with the calibration using a calibration line. The results are summarized in Tab. 3.
	With water; In diethyleneglycol monomethylether; at 20℃; for 168 - 2016h;Reactivity;	Example 3; Stability of the solutions in time; A high stability of N-(n-butyl) thiophosphoric triamide (NBPT) in the solvent system is the key issue for the long-term storage of its solutions. During a longer storage period, the presence of water causes the decomposition of <strong>[94317-64-3]N-(n-butyl)thiophosphoric triamide</strong> (NBPT) into non-effective substances and is the main cause of the NBPT degradation during the long-term storage.The solvent systems of the present invention show a stabilizing effect towards NBPT. All glycol ethers used in this example are commercially available in very good quality (the content of water does not exceed the concentration of 0.05 wt. %). Nevertheless, to confirm the stabilization effect of the solvents, the content of water was artificially increased to 1 wt. %. The thus adjusted solvent systems simulate the effect of the moisture on NBPT (higher contents of the moisture than 1 wt. % are uncommon).For the verification of the long-term stability of NBPT solutions in glycol ethers containing 1 wt. % of water, the following glycol ethers were selected: dipropyleneglycol monomethylether (MDPG) diethyleneglycol monomethylether (MDGE) triethyleneglycol monomethylether (MTGE)The solutions of NBPT in these solvents having the concentration ca 20 wt. % (weighed portion) were stored at room temperature at daylight in glass, well-sealed vials.The determination of the content of NBPT in individual terms was carried out by reverse-phase HPLC with UV detection in the mobile phase containing 25 vol. % acetonitrile and 75 vol. % 0.005M ammonium acetate. The chromatogram was evaluated at the wavelength of 193 nm. The mobile phase flow was 1 ml/min, the column temperature was 40 0C. The injected volume was 5 mul. The evaluation was carried out by the method of external standard with the calibration using a calibration line. The results are summarized in Tab. 3.
	With water; In triethyleneglycol monomethylether; at 20℃; for 168 - 2016h;Reactivity;	Example 3; Stability of the solutions in time; A high stability of N-(n-butyl) thiophosphoric triamide (NBPT) in the solvent system is the key issue for the long-term storage of its solutions. During a longer storage period, the presence of water causes the decomposition of <strong>[94317-64-3]N-(n-butyl)thiophosphoric triamide</strong> (NBPT) into non-effective substances and is the main cause of the NBPT degradation during the long-term storage.The solvent systems of the present invention show a stabilizing effect towards NBPT. All glycol ethers used in this example are commercially available in very good quality (the content of water does not exceed the concentration of 0.05 wt. %). Nevertheless, to confirm the stabilization effect of the solvents, the content of water was artificially increased to 1 wt. %. The thus adjusted solvent systems simulate the effect of the moisture on NBPT (higher contents of the moisture than 1 wt. % are uncommon).For the verification of the long-term stability of NBPT solutions in glycol ethers containing 1 wt. % of water, the following glycol ethers were selected: dipropyleneglycol monomethylether (MDPG) diethyleneglycol monomethylether (MDGE) triethyleneglycol monomethylether (MTGE)The solutions of NBPT in these solvents having the concentration ca 20 wt. % (weighed portion) were stored at room temperature at daylight in glass, well-sealed vials.The determination of the content of NBPT in individual terms was carried out by reverse-phase HPLC with UV detection in the mobile phase containing 25 vol. % acetonitrile and 75 vol. % 0.005M ammonium acetate. The chromatogram was evaluated at the wavelength of 193 nm. The mobile phase flow was 1 ml/min, the column temperature was 40 0C. The injected volume was 5 mul. The evaluation was carried out by the method of external standard with the calibration using a calibration line. The results are summarized in Tab. 3.

3
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[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
66%		Example 1 Preparation of N-n-butylthiophosphohc Triamide (NBPT) In Accordance With Case 2 423.5 g (2.5 mol) of thiophosphoryl chloride and 937.5 g of ethyl acetate were initially introduced. A mixture of 193.7 g (2.65 mol) of n-butylamine, 440.2 g (2.375 mol) of tributylamine and 316.6 g of ethyl acetate were added drop-wise to this mixture at not more than 30 C. The temperature was maintained at 30 C. by cooling. This gave a clear solution. Stirring of the mixture was continued for 3 hours at room temperature. Thereafter, ammonia at 0 C. was passed in until the uptake was complete. The ammonia uptake amounted to 5 to 6 mol equivalents. This gave a fluid suspension of precipitated ammonium chloride and N-n-butylthiophosphoric triamide as product of value, dissolved in ethyl acetate. The mixture was warmed to room temperature. 1406 g of water were added and stirring was continued at room temperature. During this process, all of the ammonium chloride dissolved.
		Example 2 Preparation of N-n-butylthiophosphoric Triamide (NBPT) In Accordance With Case 3 In a reaction proportioning pump, a stream of 68 ml/h thiophosphoryl chloride was combined with a stream of 876 ml/h of a mixture of n-butylamine and tri-n-butylamine (0.079:1 w/w) with a residence time of 13 s; while cooling with ice-water. The discharge from the pump was passed for 1 hour into a reactor into which tributylamine (approx. 10:1 vol feed: vol Bu3N) had been introduced, while continuously passing in an excess of ammonia gas at 0 C. The resulting milky-white suspension was treated with 306 g of water and heated to 40 C. A three-phase system of aqueous bottom phase, middle phase of product of value and tributylamine phase at the top was formed.

Reference： [1]Patent: US2008/287709,2008,A1 .Location in patent: Page/Page column 7
[2]Patent: US2008/287709,2008,A1 .Location in patent: Page/Page column 7

4
[ 109-73-9 ]
[ 94317-64-3 ]
[ 3858-78-4 ]

Yield	Reaction Conditions	Operation in experiment
		Solution of 5.0 ml dry n-butylamine, 99 % (3.7 g, 50 mmol) in 25 ml dry toluene (molecular sieve type 4A was used for drying toluene) was added to the solution of 2.6 ml PSCl3, 98 % (4.34 g, 25 mmol) in 5 ml dry toluene during 1 h with cooling to room temperature (RT). The solid phase containing n-butylammonium chloride was removed from the resulting suspension by filtration, carefully sucked and washed with 10 ml of dry toluene. The combined toluene filtrates were cooled to 0 0C (water with ice bath) and then ammonia was added in ten portions of about 2 ml/portion, one portion every 20 minutes. The resulting suspension was stirred without cooling for additional 1 h, then heated to 65 0C and filtered at this temperature. The hot solution was cooled to RT, stirred for 1 h and the precipitated N-(n- butyl)thiophosphoric triamide (NBPT) was separated by filtration. The crude NBPT was carefully sucked and washed with 10 ml of toluene. The yield of crude NBPT was 3.35 g (80 %) with the purity of 96 %. Repeated recrystallization of the crude NBPT from toluene (1 g/6 ml, 70 C/20 0C) provided the yield of NBPT of 2.85 g (85.1 %) with the purity of >99 % (31P-NMR5 the 31P chemical shift for NBPT is 59.88 ppm - a singlet after 'H-decoupling).

Reference： [1]Patent: WO2010/45895,2010,A2 .Location in patent: Page/Page column 8

5
[ 6141-81-7 ]
[ 94317-64-3 ]
[ 12125-02-9 ]

Yield	Reaction Conditions	Operation in experiment
70%	With ammonia; In toluene; at -40 - 70℃;	Into a 4-litre sulfonation flask equipped with a mechanical stirrer, a thermometer, a dosing funnel with a calcium chloride stopper and cooled to the temperature of -40 0C, 300 ml of dry toluene (water content < 500 ppm) and 15 equivalents of liquid ammonia (30 mol) were poured. 2250 ml of cooled (-17 C) NBPCl2 solution obtained in the previous step was added at cooling and stirring by such a rate that the temperature of the reaction mixture does not rise over -18 C. After all the NBPCl2 toluene solution was added, cooling of the reaction mixture was ceased and the resulting suspension was stirred for 1 hour without any tempering. During another 1 hour, the suspension was warmed to the room temperature, and during one more hour, the suspension was heated to 65-70 C. A fume hood is recommended. After 30 minutes, the suspension was heat-filtered. The filtration cake of NH4Cl was washed with 50 ml of hot toluene (70 0C). The combined toluene filtrates were cooled to 3-5 C, the resulting product suspension was stirred for 3 hours and then filtered. The filtration cake of the product was washed with 50 ml of cold toluene (3- 50C), thoroughly sucked, dried, weighed and analysed. 234.0 g of white crystalline product NBPT (70 % of the calculated yield) was obtained, with the purity of 97.0 % (HPLC). A purity of NBPT greater than 99.0 % was achieved by simple re- crystallization from toluene.

Reference： [1]Patent: WO2010/45895,2010,A2 .Location in patent: Page/Page column 11

6
[ 109-73-9 ]
[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
89%		In this example, 3.46 kg (2.04 mol) of thiophosphoric acid and 2.768 kg of methylene chloride were mixed, and 1.465 kg (2.0 mol) of n-butylamine was added to 2.637 kg of methylene chloride at the same time into a Corning microchannel (2.0 mol) of 10% NaOH solution was injected into the metering plunger pump, and the back pressure valve was adjusted to 0 Pa to control the speed of material entry, and the three materials were uniformly used, and the temperature Control at 25 , the reaction time is 20s.When the material enters the third plate, it is cooled to 15 , and the fourth plate is fed with NH314.96kg (8.8mol) at 15 . The material is separated by gas-liquid separation, and the inorganic layer is separated. After partial distilling off of methylene chloride, the product was cooled and crystallized, and filtered to obtain NBPT. The total yield was 89%, the product mass fraction was over 98%, and the melting point was 57.8 -58.5
85.1%		Solution of 5.0 ml dry n-butylamine, 99% (3.7 g, 50 mmol) in 25 ml dry toluene (molecular sieve type 4A was used for drying toluene) was added to the solution of 2.6 ml PSCl3, 98% (4.34 g, 25 mmol) in 5 ml dry toluene during 1 h with cooling to room temperature (RT). The solid phase containing n-butylammonium chloride was removed from the resulting suspension by filtration, carefully sucked and washed with 10 ml of dry toluene. The combined toluene filtrates were cooled to 0 C. (water with ice bath) and then ammonia was added in ten portions of about 2 ml/portion, one portion every 20 minutes. The resulting suspension was stirred without cooling for additional 1 h, then heated to 65 C. and filtered at this temperature. The hot solution was cooled to RT, stirred for 1 h and the precipitated N-(n-butyl)thiophosphoric triamide (NBPT) was separated by filtration. The crude NBPT was carefully sucked and washed with 10 ml of toluene. The yield of crude NBPT was 3.35 g (80%) with the purity of 96%. Repeated recrystallization of the crude NBPT from toluene (1 g/6 ml, 70 C./20 C.) provided the yield of NBPT of 2.85 g (85.1%) with the purity of >99% (31P-NMR, the 31P chemical shift for NBPT is 59.88 ppm-a singlet after 1H-decoupling).

Reference： [1]Patent: CN105254664,2016,A .Location in patent: Paragraph 0062; 0063
[2]Patent: US2011/196172,2011,A1 .Location in patent: Page/Page column 3

7
[ 107-10-8 ]
[ 109-73-9 ]
[ 94317-64-3 ]
N-(n-propyl)thiophosphoric acid triamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Preparation of composite effects: firstly, the triethylamine 13.64g in the reaction kettle, actuated stirring, add 1.19g ammonium bicarbonate, stirring, to fully disperse the ammonium bicarbonate to form a dispersion in triethylamine, stirring for half an hour, and then shear and emulsified through the pump, the dispersion and emulsification until fully mixed to maintain after standing is not layered. The three chlorothion 25.43g soluble in 180g in ethyl acetate, with a four is placed in the flask, then adding the above-mentioned composite acid-binding agent, the positive butylamine 6.8g and propylamine 3.54g is dripped into the ethyl acetate solution of three chlorothion, the dropping time 2h, thermal insulation time 1h, the reaction temperature is controlled at -10 C, sampling, detecting and analyzing the content of the three chlorothion out can not be measured, the end of the reaction, the reaction solution to obtain 1st step, filtering, rotatable filters the cake to assume, washing;In the four-port flask maintain the temperature at -30 C, 1st step by adding pre-cooling of the reaction solution, then the 13g in joined four liquid ammonia drop mouth flask, dropping time is 1 hour, keeping the temperature at -40 C to the reaction, a sampling detection, when not participating in reaction-positive N and phosphorothioic dichlorides ding Anji N-are all phosphorothioic dichlorides third amidogen N-n and phosphorothioic dichlorides ding Anji N-positive third amidogen phosphorothioic dichlorides of the mass fraction of the total amount of 8% time, for returning, the elevated temperature to 35 C, sampling analysis until substituendum be measured by the content of the end of the reaction, ammoniation process and returning the process to the total time period of the 2 hours 35 minutes, to obtain N-butyl thiophosphoro phosphoric triamide, N-n-propyl thio phosphoric triamide and ammonium chloride precipitation, filtration, washing, and the product exsolution, further N-butyl thiophosphoro phosphoric triamide and N-n-propyl thio phosphoric triamide, total yield of 93.1%.

Reference： [1]Patent: CN105440073,2016,A .Location in patent: Paragraph 0046; 0047; 0048; 0049

8
[ 50-00-0 ]
[ 94317-64-3 ]
[ 57-13-6 ]
C₆H₁₈N₅OPS [ No CAS ]
C₆H₁₈N₅OPS [ No CAS ]
C₈H₂₂N₇O₂PS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 24h;	General procedure: Example 1 Synthetic Preparation of Adducts (0069) As a representative example, to a solution of NBPT (5.0 g, 29.90 mmol) in N-methylpyrrolidone (NMP, 25 mL), was added to ACS-grade urea (1.79 g, 29.90 mmol, 1 equiv), followed by formalin (50%, 795 muL, 29.90 mmol, 1 equiv) at room temperature. The reaction mixture was stirred for 24 h. A homogeneous solution was obtained, containing 10% unreacted NBPT (as evaluated by HPLC) and adducts, among other species.

Reference： [1]Patent: US2017/22120,2017,A1 .Location in patent: Paragraph 0069

9
[ 94317-64-3 ]
[ 140-95-4 ]
C₆H₁₈N₅OPS [ No CAS ]
C₆H₁₈N₅OPS [ No CAS ]
C₈H₂₂N₇O₂PS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 25℃; for 144h;	Example 1 Synthetic Preparation of Adducts (0069) As a representative example, to a solution of NBPT (5.0 g, 29.90 mmol) in N-methylpyrrolidone (NMP, 25 mL), was added to ACS-grade urea (1.79 g, 29.90 mmol, 1 equiv), followed by formalin (50%, 795 muL, 29.90 mmol, 1 equiv) at room temperature. The reaction mixture was stirred for 24 h. A homogeneous solution was obtained, containing 10% unreacted NBPT (as evaluated by HPLC) and adducts, among other species.

Reference： [1]Patent: US2017/22120,2017,A1 .Location in patent: Paragraph 0069

10
[ 71363-38-7 ]
[ 94317-64-3 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonium hydroxide; In dichloromethane; at 25℃; for 1h;	(2) The intermediate reaction solution obtained in the step (1) is directly passed into a ammoniation reactor equipped with methylene chloride,The reaction was carried out at 25 C under atmospheric pressure with ammonia. After the reaction was completed, the mixture was stirred for 1 hour with water and allowed to stand for delamination.The organic solvent was distilled off under reduced pressure to recover the solvent. The residue was added to a mixed solvent (methylene chloride: petroleum ether = 1: 1) and cooled to -5 to 0 C to obtain pure n-butyl thiophosphoric triamide as white crystals Yield and purity in Table 2.

Reference： [1]Patent: CN105131031,2017,B .Location in patent: Paragraph 0033; 0035; 0036; 0037; 0045; 0048; 0050

11
[ 50-00-0 ]
[ 94317-64-3 ]
[ 127099-85-8 ]
C₇H₁₈N₇PS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 3h;	General procedure: As a representative example, to a solution of N-(nbutyl)thiophosphoric triamide (NBPT, 1 equiv.) in N-methyl-2-pyrrolidone (NMP, 72 wt. %) was added a second nucleophile (1 equiv.), followed by an electrophile, here, formalin (50% aq. solution of formaldehyde, 1 equiv.), which initiates the reaction. Afier being stirred for 3 hat 40 C. and then cooled down to room temperature, a homogeneous solution was obtained, containing the desired adducts (Table 1). Specific synthetic preparations for the various Samples shown in Table 1 and 3 are also provided herein below.

Reference： [1]Patent: US2018/208520,2018,A1 .Location in patent: Paragraph 0091; 0092

12
[ 131543-46-9 ]
[ 94317-64-3 ]
[ 127099-85-8 ]
C₁₀H₂₆N₆P₂S₂ [ No CAS ]
C₈H₁₆N₇PS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 5h;	DCD (1.16 g, 13.8 mmol, 1 equiv) and glyoxal (40% aq. solution, 1.2 mE, 13.8 mmol, 1 equiv) were stirred in NMP (9.7 mE) at 40 C. After 1 hour at that temperature, NBPT (2.31 g, 13.8 mmol) was added to the reaction mixture. After being stirred for 4 hat 40 C. and then cooled down to room temperature, a homogeneous solution was obtained, containing the desired products. LC-MS (ESI, mlz) tR=12.3 mm, 274 [M+H], tR=14.6 mm, 274 [M+H], tR23.7 mm, 357 [M+H], tR=24.2 mm, 357 [M+H], tR25.2 mm, 357 [M+H].

Reference： [1]Patent: US2018/208520,2018,A1 .Location in patent: Paragraph 0100; 0103

13
[ 67-51-6 ]
[ 50-00-0 ]
[ 94317-64-3 ]
C₁₀H₂₂N₅PS [ No CAS ]
C₁₆H₃₀N₇PS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 3h;	General procedure: As a representative example, to a solution of N-(nbutyl)thiophosphoric triamide (NBPT, 1 equiv.) in N-methyl-2-pyrrolidone (NMP, 72 wt. %) was added a second nucleophile (1 equiv.), followed by an electrophile, here, formalin (50% aq. solution of formaldehyde, 1 equiv.), which initiates the reaction. Afier being stirred for 3 hat 40 C. and then cooled down to room temperature, a homogeneous solution was obtained, containing the desired adducts (Table 1). Specific synthetic preparations for the various Samples shown in Table 1 and 3 are also provided herein below.

Reference： [1]Patent: US2018/208520,2018,A1 .Location in patent: Paragraph 0091; 0093

14
[ 94317-64-3 ]
[ 111-30-8 ]
[ 57-13-6 ]
C₁₀H₂₂N₅OPS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 3h;	General procedure: As a representative example, to a solution of N-(nbutyl)thiophosphoric triamide (NBPT, 1 equiv.) in N-methyl-2-pyrrolidone (NMP, 62 wt. %) was added a second nucleophile (1 equiv.) at 40 C. The reaction was initiated by addition of a dialdehyde (1 equiv.). Afier being stirred for 3 h at 40 C. and then cooled down to room temperature, a homogeneous solution was obtained, containing the desired products. Specific synthetic preparations for the various Samples shown in Table 2 are also provided herein below.

Reference： [1]Patent: US2018/208520,2018,A1 .Location in patent: Paragraph 0100; 0101

15
[ 131543-46-9 ]
[ 94317-64-3 ]
C₁₀H₂₆N₆P₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In 1-methyl-pyrrolidin-2-one; water; at 40℃; for 3h;	General procedure: As a representative example, to a solution of N-(nbutyl)thiophosphoric triamide (NBPT, 1 equiv.) in N-methyl-2-pyrrolidone (NMP, 62 wt. %) was added a second nucleophile (1 equiv.) at 40 C. The reaction was initiated by addition of a dialdehyde (1 equiv.). Afier being stirred for 3 h at 40 C. and then cooled down to room temperature, a homogeneous solution was obtained, containing the desired products. Specific synthetic preparations for the various Samples shown in Table 2 are also provided herein below.

Reference： [1]Patent: US2018/208520,2018,A1 .Location in patent: Paragraph 0100; 0102

16
[ 50-00-0 ]
[ 94317-64-3 ]
[ 57-13-6 ]
C₆H₁₈N₅OPS [ No CAS ]
C₆H₁₈N₅OPS [ No CAS ]
C₈H₂₂N₇O₂PS [ No CAS ]
C₉H₂₈N₆P₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; ethyl acetate;	(0065) To a 50 L-jacketed reactor equipped with overhead stirring and thermocouple probe were charged NBPT (9.1 kg) and ethyl acetate (14.66 kg). To the fine white suspension was added urea (3268.6 g, 54.4 moles). Formalin (3268.3 g, 54.4 moles; 50% solution) was added to the suspension. The reaction was stirred overnight at 23 C. jacket temperature. The solvent was evaporated, and the product was further dried to constant weight, to afford a honey-like material that constituted urease inhibitor adduct solid material.

Reference： [1]Patent: US2020/22372,2020,A1 .Location in patent: Paragraph 0065

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[ CAS No. 94317-64-3 ] {[proInfo.proName]}

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