[ CAS No. 71675-87-1 ] {[proInfo.proName]}

Name: 71675-87-1|4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid|98%
Brand: Ambeed
SKU: A282608
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Quality Control of [ 71675-87-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 71675-87-1 ]

Product Details of [ 71675-87-1 ]

CAS No. :	71675-87-1	MDL No. :	MFCD04973619
Formula :	C₁₀H₁₃NO₅S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJVNCXHGGYYOPH-UHFFFAOYSA-N
M.W :	259.28	Pubchem ID :	3018232
Synonyms :

Calculated chemistry of [ 71675-87-1 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.2
TPSA :	115.07 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.68 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.167 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	1.42 mg/ml ; 0.00548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Safety of [ 71675-87-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 71675-87-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 71675-87-1 ]
Downstream synthetic route of [ 71675-87-1 ]

[ 71675-87-1 ] Synthesis Path-Upstream 1~7

1
[ 1119455-01-4 ]
[ 71675-87-1 ]

Yield	Reaction Conditions	Operation in experiment
82%	Stage #1: With dihydrogen peroxide In isopropyl alcohol at 40 - 45℃; Industry scale Stage #2: With water; sodium hydroxide In isopropyl alcohol at 60 - 65℃; Industry scale Stage #3: With hydrogenchloride In water; isopropyl alcoholIndustry scale	30percent Hydrogen peroxide was slowly added to a solution of the 4-amino-2-methoxy-5- ethylthio methyl benzoate (X) (1.21 Kg) in isopropyl alcohol (4.84 Lit.) containing sodium tungstate (0.0082 Kg) as a catalytic amount at ambient temperature. The mixture was stirred at 40-45°C for 3-4 hrs then cooled to 5-10°C. 5percent sodium thiosulphate solution (0.06 Kg in 18.15 lit. water) was added to reaction mixture. Reaction mass was stirred for 60 min and 2- methoxy-4-amino-5-ethyl-sulfonyl methyl benzoate (XI) was obtained in situ. To the reaction mixture was added sodium hydroxide (1.00 Kg, in 10 lit. water). The temperature was raised up to 60-65 °C and stirred the reaction mixture for 2-3 hrs. The reaction mass was cooled and adjusted pH 4.0 - 4.5 by using diluted hydrochloric acid (1 : 10). The product was isolated by filtration under suction.Yield : 82percentPurity: 99percent

Reference： [1] Patent: WO2011/158084, 2011, A1, . Location in patent: Page/Page column 12
[2] Patent: WO2011/158084, 2011, A1,

2
[ 27492-84-8 ]
[ 71675-87-1 ]

Reference： [1] Patent: WO2011/158084, 2011, A1,
[2] Patent: WO2011/158084, 2011, A1,

3
[ 65-49-6 ]
[ 71675-87-1 ]

Reference： [1] Patent: WO2011/158084, 2011, A1,
[2] Patent: WO2011/158084, 2011, A1,

4
[ 59168-56-8 ]
[ 71675-87-1 ]

Reference： [1] Patent: WO2011/158084, 2011, A1,
[2] Patent: WO2011/158084, 2011, A1,

5
[ 26116-12-1 ]
[ 71675-87-1 ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
70%	With chloroformic acid ethyl ester; triethylamine In acetone at 0 - 30℃;	To a stirring mixture of 4-amino-2-methoxy-5 -ethyl sulphonyl benzoic acid (IV) and acetone (5.0 L) at 0-5°C, triethyl amine (0.405 Kg) was added and stirred followed by addition of ethyl chloroformate (0.368 Kg). N-ethyl-2-amino methyl pyrrolidine (0.627 Kg) was added to the reaction mass at 5-10°C. Temperature of reaction mass was raised to 25-30°C and stirred for 120 min. To the same reaction mass triethyl amine (0.405 Kg) and ethyl chloroformate (0.368 Kg) was added with maintaining the temperature. Reaction mass was stirred for 120 min. After completion of reaction, water (4.0 L) was added. Reaction mass was filtered and washed with water (2.0 L). Filtrate was collected and water was added (9.0 L). pH of the reaction mass was adjusted to 10.8-1 1.2 by using 20percent NaOH solution. Reaction mass was stirred for 240-300 min, filtered and washed with water. Solid was dried under vacuumYield : 70percentPurity: 98percent

Reference： [1] Nature Chemistry, 2017, vol. 9, # 6, p. 571 - 577
[2] Patent: WO2011/158084, 2011, A1, . Location in patent: Page/Page column 14-15

6
[ 71675-87-1 ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
29.7%	Stage #1: With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0℃; for 0.5 h; Stage #2: With triethylamine In dichloromethane at 20℃;	Step 5 4-amino-N-((1-ethylpyrrolidin-2-yl) methyl) methoxybenzamide: At about 0° C., 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (847 mg, 4.45 mmol) and hydroxybenzotriazole (451 mg, 2.95 mmol) was added to a suspension of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid (639 mg, 2.46 mmol) and dry dichloromethane. The resulting mixture was stirred at about 0° C. for about 30 minutes, and then a solution of (1-ethylpyrrolidin-2-yl) methanamine hydrochloride (450 mg, 2.74 mmol) and dry dichloromethane was added. After slowly adding triethylamine (840 μL, 6.15 mmol), the mixture was stirred at ambient temperature for about 30 minutes. Standard extractive work up provided a crude residue (1.0 g) which was then purified by Preparative HPLC on a XTERRA RP -8(20*250 mm) column (eluding with methanol/0.01M ammonium bicarbonate (gradient) at a flow rate of 20 mL/min (UV 210 nm)). The title compound eluted at 9.4 minutes. The acetonitrile was removed by distillation and the remaining aqueous phase was then extracted with ethyl acetate and concentrated to obtain the title compound as a pale yellow powder (300 mg, 29.7percent, highly hygroscopic in nature). ¹H NMR (400 MHz, Pyridine-d₅) δ 1.06 (t, J=7.2 Hz, 3H), 1.22 (t, J=7.2 Hz, 3H), 1.52-1.75 (m, 4H), 2.04-2.14 (m, 2H), 2.54-2.58 (m, 1H), 2.77-2.82 (m, 1H), 3.02-3.30 (m, 1H), 3.27 (q, 7.4 Hz, 2H), 3.41-3.44 (m, 1H), 3.71-3.72 (m, 3H), 3.91-3.97 (m, 1H), 6.54-6.55 (m, 1H), 7.14 (br, exchangeable with D₂O, 2H), 8.34 (br, exchangeable with D₂₀, 1H), 9.2 (s, 1H); IR (KBr) υ 3450, 3362, 3208, 3068, 2964, 2875, 2801, 1641, 1597, 1533, 1297, 1270, 1220, 1120, 1053, 992, 939, 777 cm^-1; MS 370 (M+1).

Reference： [1] Patent: US2010/105755, 2010, A1, . Location in patent: Page/Page column 12-13

7
[ 26116-12-1 ]
[ 71675-87-1 ]
[ 541-41-3 ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
61%	With triethylamine In water; acetone	N-(1-ethyl 2-pyrrolidylmethyl) 2-methoxy 4-amino 5-ethylsulphonyl benzamide 81 g of 2-methoxy 4-amino 5-ethylsulphonyl benzoic acid and 297 cm³ of acetone are placed in a flask fitted with an agitator, a thermometer and a dropping funnel, followed by 33 g of triethylamine. The solution is cooled to 0° C., then 30 g of ethyl chloroformate is added drop by drop between 0° and 5° C. When the mixture has been agitated 51 g of 1-ethyl 2-amino methyl pyrrolidine is added drop by drop between 5° and 10° C. The mixture is agitated at 10° C. then at ambient temperature. The triethylamine hydrochloride which precipitates is drained, then the acetone is distilled. The residue is dissolved in 600 cm³ of water in the presence of caustic soda solution. The base crystallises after seeding and is drained, washed with water and dried. When the crystals have been purified by passing them through hydrochloride and re-crystallising them in acetone, 66 g of N-[1-ethyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide is obtained (yield 61percent-M.P.=126° to 127° C.).

Reference： [1] Patent: US4294828, 1981, A,

[ 71675-87-1 ] Synthesis Path-Downstream 1~30

2
[ 71675-87-1 ]
[ 541-41-3 ]
[ 71820-57-0 ]
[ 72135-20-7 ]

Yield	Reaction Conditions	Operation in experiment
66.5%	With triethylamine; In tetrahydrofuran; water;	N-(1-cyclopropyl-methyl-2-pyrrolidinyl-methyl)-2-methoxy-4-amino-5-ethylsulphonyl-benzamide 31.3 g (0.31 mole) of triethylamine, 400 ml of tetrahydrofuran and 80.3 g (0.31 mole) of <strong>[71675-87-1]2-methoxy-4-amino-5-ethylsulphonyl benzoic acid</strong> are placed in a 1 liter flask fitted with an agitator, a thermometer, a condenser and a dropping funnel. A rubbery precipitate is formed which gradually crumbles. After 30 minutes at room temperature it is cooled to 0° C. and 33.6 g (0.31 mole) of ethyl chloroformate is added drop by drop. This is kept under agitation for 1 hour between 0° and 5° C. and 62 g (0.40 mole) of 1-(cyclopropylmethyl)-2-amino-methyl-pyrrolidine is added drop by drop while the temperature is kept at the same level. A thick precipitate is formed. The reaction medium is agitated for a further 2 hours at room temperature then left to stand overnight. The crystals obtained are filtered, washed twice with 100 ml of tetrahydrofuran and dried in an oven at 50° C. 137 g of product is obtained and is dissolved with boiling water. After filtering and drying, 91 g (74.3percent) of crystals is obtained; these are re-crystallized in 600 ml of 90percent alcohol. They are filtered, washed twice with 50 ml of alcohol and dried in an oven at 40° C. 81.5 g (yield 66.5percent) of N-(1-cyclopropylmethyl-2-pyrrolidinyl-methyl)-2-methoxy-4-amino-5-ethylsulphonyl benzamide is obtained, melting at 181° C.

Reference： [1]Patent: US4673686,1987,A

3
1-cyclohexylmethyl-pyrrolidin-3-R-ylamine [ No CAS ]
[ 71675-87-1 ]
[ 543-27-1 ]
[ 55-21-0 ]
[ 72135-95-6 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; ethyl acetate; acetone;	EXAMPLE 47 N-(1-cyclohexylmethyl-3-pyrrolidinyl)-2-methoxy-4-amino-5-ethyl-sulphonyl-benzamide 7.8 g of <strong>[71675-87-1]2-methoxy-4-amino-5-ethylsulphonyl benzoic acid</strong>, 70 ml of acetone, 10 ml of water and 3 g of triethylamine are placed in a 250 ml flask fitted with an agitator, a thermometer and a dropping funnel. The mixture is cooled to 0° C. and 4.1 g of isobutyl chloroformate is poured in drop by drop. It is agitated for 45 minutes at 0° C. and 6 g of 1-cyclohexylmethyl-3-amino-pyrrolidine is dripped in. The reaction is continued for 2 hours at room temperature, 80 ml of water and 5 ml of soda lye are added, then the acetone is evaporated under vacuum. An oil is decanted; it is washed twice with 100 ml of water than dissolved hot in 50 ml ethyl acetate. It is chilled in a refrigerator. The crystals are filtered off, washed with a little ethyl acetate then dried in an oven at 50° C. 9.4 of benzamide is obtained with a melting point of 146° C. (74percent).

Reference： [1]Patent: US4673686,1987,A

4
1-cyclopropylmethyl-3-aminopyrrolidine [ No CAS ]
[ 71675-87-1 ]
[ 543-27-1 ]
[ 72135-94-5 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; acetone; Diethyl carbonate;	EXAMPLE 46 N-(1-cyclopropylmethyl-3-pyrrolidinyl)-2-methoxy-4-amino-5-ethyl-sulphonyl-benzamide 64.8 g of <strong>[71675-87-1]2-methoxy-4-amino-5-ethylsulphonyl benzoic acid</strong>, 650 ml of acetone and 25.2 g of triethylamine are placed in a liter flask fitted with an agitator, a thermometer and a dropping funnel. The solids dissolve completely then the triethylamine salt is precipitated rapidly. The reaction medium is cooled to 0° C. and 35 g of isobutyl chloroformate is poured in drop by drop. The medium is agitated for 45 minutes between 0° and 5° C., after which 37 g of 1-cyclopropylmethyl-3-aminopyrrolidine is added drop by drop. The reaction is continued for 2 hours at room temperature, after which 500 ml of water is added and the acetone evaporated under vacuum. An oil is decanted and is extracted with methylene chloride. The organic phase is dried over magnesium sulphate, filtered and evaporated to dryness under vacuum. The residue is dissolved hot in 500 ml of diethylcarbonate and the product is put in an ice chamber to crystallise. The crystals are filtered, washed with a little ether and dried in an oven at 40°. 78 g of product is obtained with a melting point of 71°-72° C.

Reference： [1]Patent: US4673686,1987,A

5
[ 71675-87-1 ]
[ 554-68-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In acetone;	EXAMPLE 25 N-(1-cyclohexyl-2-pyrrolidinyl-methyl)-2-methoxy-4-amino-5-ethylsulphonyl-benzamide Using a 1 liter flask fitted with an agitator, a thermometer and a dropping funnel, 98 g of 2-methoxy-4-amino-5-ethylsulphonyl-benzoic acid (0.378 mole) is dissolved in 392 ml of acetone, then 38 g of triethyl amine (0.378 mole) is added. The triethyl amine salt of the organic acid crystallises immediately. The suspension is cooled to 0° C. then 41 g of ethyl chlorofomate (0.378 mole) is added drop by drop between 0° and 5° C. The salt is dissolved gradually and the triethylamine hydrochloride is precipitated in fine white crystals.

Reference： [1]Patent: US4673686,1987,A

6
[ 26116-12-1 ]
[ 71675-87-1 ]
[ 541-41-3 ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
61%	With triethylamine; In water; acetone;	N-(1-ethyl 2-pyrrolidylmethyl) 2-methoxy 4-amino 5-ethylsulphonyl benzamide 81 g of <strong>[71675-87-1]2-methoxy 4-amino 5-ethylsulphonyl benzoic acid</strong> and 297 cm3 of acetone are placed in a flask fitted with an agitator, a thermometer and a dropping funnel, followed by 33 g of triethylamine. The solution is cooled to 0° C., then 30 g of ethyl chloroformate is added drop by drop between 0° and 5° C. When the mixture has been agitated 51 g of 1-ethyl 2-amino methyl pyrrolidine is added drop by drop between 5° and 10° C. The mixture is agitated at 10° C. then at ambient temperature. The triethylamine hydrochloride which precipitates is drained, then the acetone is distilled. The residue is dissolved in 600 cm3 of water in the presence of caustic soda solution. The base crystallises after seeding and is drained, washed with water and dried. When the crystals have been purified by passing them through hydrochloride and re-crystallising them in acetone, 66 g of N-[1-ethyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide is obtained (yield 61percent-M.P.=126° to 127° C.).

Reference： [1]Patent: US4294828,1981,A

7
[ 26171-06-2 ]
[ 71675-87-1 ]
[ 541-41-3 ]
[ 71675-88-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In water; acetone;	EXAMPLE II N-[1-methyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide 144 g of <strong>[71675-87-1]2-methoxy 4-amino 5-ethylsulphonyl benzoic acid</strong>, 440 cm3 of acetone and 44.5 g of triethylamine are placed in a flask fitted with an agitator, a thermometer and a dropping funnel. The solution is cooled to 0° C., then 48 g of ethyl chloroformate is added drop by drop between 0° and 15° C. The mixture is agitated for 30 minutes between 0° and 5° C., then 67 g of 1-methyl 2-aminomethylpyrrolidine is added drop by drop between 5° and 10° C. The mixture is then agitated firstly at 10° C. then at room temperature. The product obtained is drained, washed with acetone, treated with 500 cm3 of water, then drained, washed with water and dried. The substance obtained is re-crystallized in absolute alcohol and purified by passing it through hydrochloride. After further re-crystallisation in absolute alcohol, 101 g of N-[1-methyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide is obtained (yield=157°-158° C.).

Reference： [1]Patent: US4294828,1981,A

8
1-allyl 2-aminoethylpyrrolidine [ No CAS ]
[ 71675-87-1 ]
[ 541-41-3 ]
[ 71675-89-3 ]

Yield	Reaction Conditions	Operation in experiment
67%	With hydrogenchloride; triethylamine; In water; acetone;	EXAMPLE III N-[1-allyl 2-pyrrolidylmethyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide 132 g of <strong>[71675-87-1]2-methoxy 4-amino 5-ethylsulphonyl benzoic acid</strong>, 510 cm3 acetone and 51.5 g of triethylamine are placed in a flask fitted with an agitator, a thermometer and a dropping funnel. The solution obtained is cooled to 0° C., then 55.5 g of ethyl chloroformate is added drop by drop, between 0° and 5° C. The mixture is agitated for 30 minutes at 5° C., then 96 g of 1-allyl 2-aminoethylpyrrolidine is added drop by drop, between 5° and 10° C. The mixture is agitated at 10° C. then at room temperature. The triethylamine hydrochloride which is precipitated is drained and washed with acetone, then the acetone is distilled. The residue is dissolved in water and 60 cm3 of concentrated hydrochloric acid, then the solution obtained is filtered and treated with the 30percent caustic soda solution. The oil formed is extracted with methylene chloride, then the organic solution is dried over potassium carbonate and the methylene chloride is distilled. After purification 131 g of N-[1-allyl 2-pyrrolidyl methyl] 2-methoxy 4-amino 5-ethylsulphonyl benzamide is obtained (yield=67percent-M.P.111°-112° C.).

Reference： [1]Patent: US4294828,1981,A

Yield	Reaction Conditions	Operation in experiment
42%		The precipitate formed by adding 70 cm3 of concentrated hydrochloric acid is cooled, drained, washed with water and dried. 61,5 g of 2-methoxy-4-amino-5-ethylsulphonylbenzoic acid hydrate is obtained (yield=42percent); Melting point: 95-100° C.

10
[ 71675-87-1 ]
[ 22795-99-9 ]
[ 541-41-3 ]
(-)-Amisulpride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%	In acetone;	(S)-(-)-4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide 95 g of 2-methoxy-4-amino-5-ethylsulphonylbenzoic acid dissolved in 370 ml of acetone, in the presence of 37 g of trielthylamine, is treated with 40 g of ethyl chloroformate with 57 g of (S)-(-)-1-ethyl-2-aminomethylpyrrolidine. 115 g of (S)-(-)-N-(1-ethyl-2-pyrrolidinylmethyl)-2-methoxy-4-amino-5-ethylsulphonylbenzamide is obtained (yield=84%).

Reference： [1]Patent: US6169094,2001,A

11
[ 71675-87-1 ]
[ 148516-65-8 ]

Yield	Reaction Conditions	Operation in experiment
65%	With boron tribromide; In dichloromethane; at -50 - 20℃;	EXAMPLE 3; 4-Amino-N-((1-d5-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-d3-methoxybenzamide; Step 1 4-Amino-5-(ethylsulfonyl)-2-hydroxybenzoic acid: At about -50° C., boron tribromide (7.31 mL, 77.2 mmol) was slowly added over a period of about 30 minutes to a suspension of 4-amino-5-(ethylsulfonyl)-2-methoxy benzoic acid (5.0 g, 19.3 mmol) and dry dichloromethane (100 mL). The resulting mixture was stirred at ambient temperature for about 4 hours and then poured into ice-cold water (150 mL). The resulting precipitate was collected by filtration and washed with cold water. The wet-cake was dissolved in ethyl acetate (200 mL), washed with water, washed with brine, dried over anhydrous sodium sulphate, and then concentrated in vacuo to give the title compound as an off-white solid (3.1 g, yield=65percent). 1H NMR (400 MHz, DMSO-d6) delta 1.08 (t, J=7.2 Hz, 3H), 3.16 (q, J=7.3 Hz, 2H), 6.25 (s, 1H), 6.64 (br s, exchangeable with D2O, 2H), 7.96 (s, 1H), 11.6 (br, exchangeable with D20, 1H); IR (KBr) upsilon 3449, 3357, 3225, 2974, 1678, 1633, 1275, 1230, 1118, 802, 545 cm-1; MS 244 (M-1).

Reference： [1]Patent: US2010/105755,2010,A1 .Location in patent: Page/Page column 14

12
[ 71675-87-1 ]
1-ethyl-2-aminomethylpyrrolidine hydrochloride [ No CAS ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
29.7%		Step 5 4-amino-N-((1-ethylpyrrolidin-2-yl) methyl) methoxybenzamide: At about 0° C., 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (847 mg, 4.45 mmol) and hydroxybenzotriazole (451 mg, 2.95 mmol) was added to a suspension of <strong>[71675-87-1]4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid</strong> (639 mg, 2.46 mmol) and dry dichloromethane. The resulting mixture was stirred at about 0° C. for about 30 minutes, and then a solution of (1-ethylpyrrolidin-2-yl) methanamine hydrochloride (450 mg, 2.74 mmol) and dry dichloromethane was added. After slowly adding triethylamine (840 muL, 6.15 mmol), the mixture was stirred at ambient temperature for about 30 minutes. Standard extractive work up provided a crude residue (1.0 g) which was then purified by Preparative HPLC on a XTERRA RP -8(20*250 mm) column (eluding with methanol/0.01M ammonium bicarbonate (gradient) at a flow rate of 20 mL/min (UV 210 nm)). The title compound eluted at 9.4 minutes. The acetonitrile was removed by distillation and the remaining aqueous phase was then extracted with ethyl acetate and concentrated to obtain the title compound as a pale yellow powder (300 mg, 29.7percent, highly hygroscopic in nature). 1H NMR (400 MHz, Pyridine-d5) delta 1.06 (t, J=7.2 Hz, 3H), 1.22 (t, J=7.2 Hz, 3H), 1.52-1.75 (m, 4H), 2.04-2.14 (m, 2H), 2.54-2.58 (m, 1H), 2.77-2.82 (m, 1H), 3.02-3.30 (m, 1H), 3.27 (q, 7.4 Hz, 2H), 3.41-3.44 (m, 1H), 3.71-3.72 (m, 3H), 3.91-3.97 (m, 1H), 6.54-6.55 (m, 1H), 7.14 (br, exchangeable with D2O, 2H), 8.34 (br, exchangeable with D20, 1H), 9.2 (s, 1H); IR (KBr) upsilon 3450, 3362, 3208, 3068, 2964, 2875, 2801, 1641, 1597, 1533, 1297, 1270, 1220, 1120, 1053, 992, 939, 777 cm-1; MS 370 (M+1).

Reference： [1]Patent: US2010/105755,2010,A1 .Location in patent: Page/Page column 12-13

13
[ 27492-84-8 ]
[ 71675-87-1 ]

Reference： [1]Patent: WO2011/158084,2011,A1
[2]Patent: WO2011/158084,2011,A1

14
[ 26116-12-1 ]
[ 71675-87-1 ]
[ 71675-85-9 ]

Yield	Reaction Conditions	Operation in experiment
70%	With chloroformic acid ethyl ester; triethylamine; In acetone; at 0 - 30℃;	To a stirring mixture of 4-amino-2-methoxy-5 -ethyl sulphonyl benzoic acid (IV) and acetone (5.0 L) at 0-5°C, triethyl amine (0.405 Kg) was added and stirred followed by addition of ethyl chloroformate (0.368 Kg). N-ethyl-2-amino methyl pyrrolidine (0.627 Kg) was added to the reaction mass at 5-10°C. Temperature of reaction mass was raised to 25-30°C and stirred for 120 min. To the same reaction mass triethyl amine (0.405 Kg) and ethyl chloroformate (0.368 Kg) was added with maintaining the temperature. Reaction mass was stirred for 120 min. After completion of reaction, water (4.0 L) was added. Reaction mass was filtered and washed with water (2.0 L). Filtrate was collected and water was added (9.0 L). pH of the reaction mass was adjusted to 10.8-1 1.2 by using 20percent NaOH solution. Reaction mass was stirred for 240-300 min, filtered and washed with water. Solid was dried under vacuumYield : 70percentPurity: 98percent

Reference： [1]Nature Chemistry,2017,vol. 9,p. 571 - 577
[2]Patent: WO2011/158084,2011,A1 .Location in patent: Page/Page column 14-15

15
[ 65-49-6 ]
[ 71675-87-1 ]

Reference： [1]Patent: WO2011/158084,2011,A1
[2]Patent: WO2011/158084,2011,A1

16
[ 59168-56-8 ]
[ 71675-87-1 ]

Reference： [1]Patent: WO2011/158084,2011,A1
[2]Patent: WO2011/158084,2011,A1

17
2-methoxy-4-amino-5-ethylthio benzoic acid [ No CAS ]
[ 71675-87-1 ]

Yield	Reaction Conditions	Operation in experiment
80%	With dihydrogen peroxide;sodium tungstate; In methanol; water; at 20 - 30℃; for 5h;Product distribution / selectivity;	Sodium tungstate (0.726 g) was dissolved in water (100 ml) and hydrogen peroxide 30percent (250 ml) was added to the mixture. In another flask 2-methoxy-4-amino 5 ethyl thio benzoic acid (100 g) was dissolved in hot methanol (400 ml) at 40-45°C. The solution was cooled to room temperature and slowly added to the above oxidizing mixture below 25-30°C. The reaction mass was stirred for about 5 hours. The reaction mass was poured in pre cooled sodium thiosulphate solution at 5-15°C. The mixture was cooled, stirred, solid was filtered and dried.Yield: 80percent

Reference： [1]Patent: WO2011/158084,2011,A1 .Location in patent: Page/Page column 14

18
[ 1119455-01-4 ]
[ 71675-87-1 ]

Yield	Reaction Conditions	Operation in experiment
82%		30percent Hydrogen peroxide was slowly added to a solution of the 4-amino-2-methoxy-5- ethylthio methyl benzoate (X) (1.21 Kg) in isopropyl alcohol (4.84 Lit.) containing sodium tungstate (0.0082 Kg) as a catalytic amount at ambient temperature. The mixture was stirred at 40-45°C for 3-4 hrs then cooled to 5-10°C. 5percent sodium thiosulphate solution (0.06 Kg in 18.15 lit. water) was added to reaction mixture. Reaction mass was stirred for 60 min and 2- methoxy-4-amino-5-ethyl-sulfonyl methyl benzoate (XI) was obtained in situ. To the reaction mixture was added sodium hydroxide (1.00 Kg, in 10 lit. water). The temperature was raised up to 60-65 °C and stirred the reaction mixture for 2-3 hrs. The reaction mass was cooled and adjusted pH 4.0 - 4.5 by using diluted hydrochloric acid (1 : 10). The product was isolated by filtration under suction.Yield : 82percentPurity: 99percent

Reference： [1]Patent: WO2011/158084,2011,A1 .Location in patent: Page/Page column 12
[2]Patent: WO2011/158084,2011,A1

19
[ 71675-87-1 ]
[ 168828-90-8 ]
[ 1390617-35-2 ]

Reference： [1]Asian Journal of Chemistry,2012,vol. 24,p. 3479 - 3482

20
[ 71675-87-1 ]
[ 22795-97-7 ]
[ 108-23-6 ]
(R)-(+)-4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Dissolve 10 g of Amimic acid and 4.96 g of triethylamine in 50 ml of acetone, cool down to 5 C., slowly add 5.6 g of isopropyl chloroformate, and then dropwise, incubate at agitation for 0.5 h, and slowly add dropwise Example 1 A 25 mL solution of 6.42 g of R-2-aminomethyl-N-ethylpyrrolidine in acetone was prepared, and the mixture was stirred at 0° C. for 0.5 h and then stirred at room temperature for 1 h. The mixture was vortexed, water was added and extracted with dichloromethane (25 ml x 3). The organic phases were combined, dried over anhydrous sodium sulfate, filtered, and evaporated to dryness to give a yellow-brown oil.

Reference： [1]Patent: CN106995397,2017,A .Location in patent: Paragraph 0041

21
[ 71675-87-1 ]
R-amisulpride maleic acid [ No CAS ]

Reference： [1]Patent: CN106995397,2017,A

22
[ 71675-87-1 ]
(R)-(+)-4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide L-tartrate [ No CAS ]

Reference： [1]Patent: CN106995397,2017,A

23
[ 71675-87-1 ]
R-amisulpride hydrochloride [ No CAS ]

Reference： [1]Patent: CN106995397,2017,A

24
[ 71675-87-1 ]
(S)-N-(2,4-dimethoxybenzyl)-4-amino-N-((1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide [ No CAS ]

Reference： [1]Patent: CN104725292,2017,B

25
[ 71675-87-1 ]
(-)-Amisulpride [ No CAS ]

Reference： [1]Patent: CN104725292,2017,B

26
[ 71675-87-1 ]
[ 3282-30-2 ]
4-amino-2-methoxy-5-ethylsulfonyl benzoate pivalic anhydride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Under nitrogen protection, acetone 400 ml, <strong>[71675-87-1]4-amino-2-methoxyl-5-ethylsulfonylbenzoic acid</strong> 100g is added into a 1000ml four-necked bottle, stirring, cool down at 0 ~ 10 °C, add drop-wise triethylamine 43g, after adding the drops, stir for 15 minutes, after that the reaction solution is cooled at -5 ~ 0 °C, and the temperature is controlled at -5 ~ 5 °C, added the drops of a solution of 55.8 g of pivaloyl chloride and 100 ml of acetone, dropping has been completed, the reaction is stirred for 1.5 hours. The reaction solution is used directly for the next reaction.

Reference： [1]Patent: CN104725292,2017,B .Location in patent: Paragraph 0045; 0046

27
[ 71675-87-1 ]
[ 22795-99-9 ]
(-)-Amisulpride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49 g		50 g of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid, and 280 g of acetone were placed in a flask equipped with a stir bar, a thermocouple and a nitrogen line. Then 24 g of ethyl chloroformate was added to the reactor. The solution was cooled to -10 C., and then 28 g of 4-methyl morpholine was added slowly. The mixture was agitated at -10 C. for 1 h and then 27 g of (S)-(1-ethylpyrrolidin-2-yl)methanamine was added dropwise. The mixture was agitated at -10 C. then warmed to ambient. The reaction was concentrated and 300 mL of water and 200 mL of ethyl acetate were added. The mixture was agitated and the organic layer removed. 300 mL of ethyl acetate and 100 mL of 20 wt % aqueous potassium carbonate were added. The mixture was agitated, the phases are allowed to separate and the aqueous layer removed. The ethyl acetate layer was then washed with 200 mL of water two times. The organic layer was transferred to a flask with a mechanical stirrer, a thermocouple and distillation head. The organic layer was concentrated to dryness and 120 g of ethyl acetate added. The mixture was stirred then cooled to -10 C. and agitated until a slurry formed. The mixture was warmed to 10 C. and stirred at 10 C. for 1 h. The slurry was then filtered, washed with 30 g of ethyl acetate and dried at ambient temperature. 49 g of (S)-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide ethyl acetate was obtained. XRPD analysis showed a pattern in accordance with Form B? and that of FIG. 8. An NMR spectrum of the S-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide ethyl acetate solvate obtained in Example 7 is illustrated in FIG. 7, having the following characteristics: 1H NMR (400 MHz, CHLOROFORM-d) delta ppm -0.02-0.00 (m, 1H) 1.11 (t, J=7.24 Hz, 3H) 1.22-1.28 (m, 4H) 1.55-1.74 (m, 4H) 1.82-1.92 (m, 1H) 2.03 (s, 1H) 2.13-2.27 (m, 2H) 2.58-2.64 (m, 1H) 2.84 (dq, J=12.08, 7.32 Hz, 1H) 3.07-3.28 (m, 4H) 3.66-3.74 (m, 1H) 3.93 (s, 3H) 5.48 (s, 2H) 6.19 (s, 1H) 8.03 (br d, J=4.30 Hz, 1H) 8.52 (s, 1H).
		153 g of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid and 789 g of acetone were placed in a flask fitted with a stir bar, a thermocouple and a nitrogen line. The solution was cooled to -8 C., and then 70.4 g of ethyl chloroformate was added to the flask. An addition funnel was fitted to the flask and 79.3 g of 4-methyl morpholine was added drop wise, maintaining the temperature below 0 C. The mixture was agitated at -8 C. and then 55 g of (S)-(1-ethylpyrrolidin-2-yl)methanamine was added drop wise. The mixture was agitated at 0 C. for 1 hour, warmed to ambient temperature and then further agitated at ambient temperature to provide S-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide starting material. The reaction was then concentrated to minimum volume and 822 g of water, followed by 311 g of ethyl acetate, was added. The mixture was agitated and the organic layer removed. The solution was heated to 35 C. and 755 g of ethyl acetate and 326 g of 40 wt % potassium carbonate (aq) were added. The mixture was agitated, the phases allowed to separate, and the aqueous layer removed. Then 296 g of water of water was added, the mixture agitated, the phases allowed to separate and the aqueous layer removed. 302 g of water was added, the mixture agitated, the phases allowed to separate and the aqueous layer removed. The organic layer was transferred to a flask with a mechanical stirrer, a thermocouple and a nitrogen line. The organic layer was concentrated to dryness and 531 g of ethyl acetate was added. After agitation, the solution was concentrated to 400 mL. Then 305 g of ethyl acetate was added and the solution was concentrated to 400 mL and was 0.35 wt % water by Karl Fischer titration. The solution was then cooled to 30 C. and seeded with 300 mg of S-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide and a slurry formed. The solution was then cooled to 20 C. and agitated, and 495 g of methyl t-butyl ether was added. The slurry was then filtered, washed with 3:1 wt/wt methyl t-butyl ether:ethyl acetate and dried. 160.7 g of S-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide was obtained as a crystalline solid, representing a yield of about 74%.

Reference： [1]Patent: US2019/169123,2019,A1 .Location in patent: Paragraph 0486-0489; 0511-0521
[2]Patent: US2019/167635,2019,A1 .Location in patent: Paragraph 0783; 0799-0802

28
[ 71675-87-1 ]
[ 22795-99-9 ]
(S)-(-)-4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide D-tartrate [ No CAS ]

Reference： [1]Patent: US2019/169123,2019,A1

29
[ 71675-87-1 ]
[ 22795-97-7 ]
(R)-(+)-4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
7 g	With 4-methyl-morpholine; chloroformic acid ethyl ester; In acetone; at -10 - 20℃;Inert atmosphere;	10 g of <strong>[71675-87-1]4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid</strong>, 100 mL of acetone and 5.3 mL of 4-methyl morpholine were placed in a flask equipped with a stir bar, a thermocouple and a nitrogen line. The solution was cooled to 0 C., and then 4.4 mL of ethyl chloroformate was added to the reactor. The mixture was agitated at -10 C. and then 5.42 g of (R)-(1-ethylpyrrolidin-2-yl)methanamine was added dropwise. The mixture was agitated at -10 C. for 1 hour then warmed to ambient. The reaction was concentrated and 100 mL of water and 100 mL of ethyl acetate were added. The mixture was agitated and the organic layer removed. 100 mL of ethyl acetate and 40 mL of 10 wt % aqueous potassium carbonate were then added. The mixture was agitated and the phases were allowed to separate and the aqueous layer was removed. The ethyl acetate layer was then washed with 50 mL of water two times. The organic layer was transferred to a flask with a mechanical stirrer, a thermocouple and distillation head. The organic layer was concentrated to dryness and 10 g of ethyl acetate was added. The mixture was stirred then cooled to -10 C. and agitated until a slurry formed. The mixture was warmed to 0 C. and stirred at 0 C. for 2 h. The slurry was then filtered, washed with ethyl acetate and dried at ambient temperature. 7 g of (R)-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide ethyl acetate solvate, having greater than 99% chiral purity, and greater than 99% chemical purity, was obtained. An NMR spectrum of the (R)-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide ethyl acetate solvate obtained in Example 4A is illustrated in , having the following characteristics: 1H NMR (400 MHz, CHLOROFORM-d) delta ppm 1.11 (t, J=7.24 Hz, 3H) 1.23-1.27 (m, 3H), 1.25 (t, J=7.17 Hz, 0.91H) 1.55-1.77 (m, 3H) 1.82-1.92 (m, 1H), 2.04 (s, 0.93H), 2.14-2.27 (m, 2H) 2.58-2.64 (m, 1H) 2.84 (dd, J=12.13, 7.43 Hz, 1H) 3.07-3.28 (m, 4H) 3.69 (ddd, J=13.50, 7.24, 2.74 Hz, 1H) 3.93 (s, 3H) 4.11 (q, J=7.17 Hz, 0.64H) 5.52 (s, 2H) 6.21 (s, 1H) 7.26 (s, 1H) 8.04 (br d, J=5.09 Hz, 1H) 8.52 (s, 1H).
		150 g of <strong>[71675-87-1]4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid</strong> and 2000 g of acetone were placed in a flask. The solution was cooled to -9 C., and 74.3 mL of ethyl chloroformate was added to the flask. Then 88.9 mL of 4-methyl morpholine was added over 1 hour. 81.4 g of (R)-(1-ethylpyrrolidin-2-yl)methanamine was added and the mixture stirred for 16 h. The reaction was then concentrated and 800 g of water and 300 g of ethyl acetate were added. The mixture was agitated and the organic layer removed, which contained the R-4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide starting material. The solution containing the starting material was basified by the addition of aqueous 20 wt % potassium carbonate and 2.5 L of ethyl acetate was added. The aqueous layer was removed. The organic layer was washed twice with water and concentrated to dryness. Then 800 g of ethyl acetate was added and the mixture was concentrated. This was repeated once. The resulting oil was dissolved into 800 g of ethyl acetate and concentrated to 600 mL. The solution was stirred at 30 C. and a slurry formed. The resulting slurry was cooled to 20 C. and agitated. 600 g of methyl t-butyl ether was added and the mixture stirred. The slurry was then filtered, washed with 3:1 wt/wt methyl t-butyl ether:ethyl acetate and dried. 165 g of R-4-Amino-N-[(1-ethyl -2-pyrrolidinyi)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide was obtained as a crystalline solid.

Reference： [1]Patent: US2019/169123,2019,A1 .Location in patent: Paragraph 0477-0480; 0482-0484; 0503-510; 0529; 0530
[2]Patent: US2019/167635,2019,A1 .Location in patent: Paragraph 0779; 0791-0794

30
[ 71675-87-1 ]
[ 22795-97-7 ]
(R)-(+)-4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide L-tartrate [ No CAS ]

Reference： [1]Patent: US2019/169123,2019,A1

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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 71675-87-1 ] {[proInfo.proName]}

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[ 71675-87-1 ] Synthesis Path-Upstream 1~7

[ 71675-87-1 ] Synthesis Path-Downstream 1~30

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Aryls

Ethers

Amines

Carboxylic Acids

Sulfones

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[ 71675-87-1 ]