[ CAS No. 50583-51-2 ] {[proInfo.proName]}

Name: 50583-51-2|(2R,3R)-2,3-Bis((4-methoxybenzoyl)oxy)succinic acid|97%
Brand: Ambeed
SKU: A295764
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2D 3D

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Quality Control of [ 50583-51-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 50583-51-2 ]

SDS Specification

Alternatived Products of [ 50583-51-2 ]

Product Details of [ 50583-51-2 ]

CAS No. :	50583-51-2	MDL No. :	MFCD02682986
Formula :	C₂₀H₁₈O₁₀	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWWCVCFQHGKOMI-HZPDHXFCSA-N
M.W :	418.35	Pubchem ID :	11704418
Synonyms :

Calculated chemistry of [ 50583-51-2 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.47
TPSA :	145.66 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.107 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (Ali) :	-5.23
Solubility :	0.00249 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.21 mg/ml ; 0.000502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

Safety of [ 50583-51-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 50583-51-2 ]

* 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 [ 50583-51-2 ]
Downstream synthetic route of [ 50583-51-2 ]

[ 50583-51-2 ] Synthesis Path-Upstream 1~2

1
[ 87-69-4 ]
[ 100-07-2 ]
[ 50583-51-2 ]

Reference： [1] Justus Liebigs Annalen der Chemie, 1932, vol. 492, p. 242,255
[2] Patent: EP1734037, 2006, A2, . Location in patent: Page/Page column 53

2
[ 869749-10-0 ]
[ 50583-51-2 ]
[ 243640-19-9 ]

Yield	Reaction Conditions	Operation in experiment
> 99 % ee	Stage #1: With ammonia In methanol; water for 2 h; Stage #2: With hydrogenchloride In water	Stir the (R)-α-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid (7g) with 10 mL concentrated ammonia and 20 mL MeOH. After 2 hours, add 30 mL H₂O and evaporate the MeOH/ammonia. After adding another 30 mL H₂O, collect the precipitate, rinse with water and dry to give the (R)-α-(2,3-dimethoxyphenyl)-4-piperidinemethanol (1) (1.8 g, >99percent ee). Acidify the aqueous layer with 1N HCl and collect the precipitate and dry to recover the (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.

Reference： [1] Patent: EP1734037, 2006, A2, . Location in patent: Page/Page column 53

[ 50583-51-2 ] Synthesis Path-Downstream 1~27

1
[ 87-69-4 ]
[ 100-07-2 ]
[ 50583-51-2 ]

Yield	Reaction Conditions	Operation in experiment
	at 170℃; for 1h;	Add p-anisic acid (77 g, 0.55 mol) to 100 mL SOCl2 and stir overnight at room temperature. Evaporate the excess SOCl2 to give p-anisoyl chloride. Add (2R,3R)-(+)-tartaric acid (25 g, 166 mmol) and stir the mixture and heat at 170°C for an hour. Allow the mixture to cool to 100°C and add 200 mL toluene. Cool the mixture to room temperature and add another 100 mL toluene. Collect the precipitate, rinse with toluene and dry. Reflux the crude product in a mixture of 300 mL acetone and 20 mL water for two hours. Then add 200 mL water and evaporate the acetone. Add another 200 mL water and collect the precipitate, rinse with water and dry. Reflux the product in 200 mL toluene for 15 minutes and collect the precipitate while the mixture is hot. Rinse the precipitate with 50 mL warm toluene and dry to give (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.

Reference： [1]Justus Liebigs Annalen der Chemie,1932,vol. 492,p. 242,255
[2]Patent: EP1734037,2006,A2 .Location in patent: Page/Page column 53

2
[ 50583-51-2 ]
meso-1,2-difluoro-2,3-bis(p-methoxybenzoyl)-1,2-ethanediol [ No CAS ]
dl-1,2-difluoro-2,3-bis(p-methoxybenzoyl)-1,2-ethanediol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 705 - 708

3
[ 50583-51-2 ]
cis-(+/-)-2-phenylpiperidin-3-ylamine [ No CAS ]
C₅₁H₄₈N₂O₁₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	In methanol; at 20 - 60℃; for 3h;	[0043] 10 ml of methanol, 1.8 g (10 mmols) of racemic cis-3-amino-2-phenylpiperidine, and 4.2 g (10 mmols) of di(4-methoxybenzoyl)-L-tartaric acid (Toray's product) were fed into a 50-ml three-neck flask equipped with a stirrer, a condenser and a thermometer, and dissolved with stirring at 60° C. Next, this was cooled to room temperature with stirring for about 1 hour, and then further stirred for 2 hours. The precipitated crystal was taken out through filtration and dried to obtain 2.7 g of a salt. The yield of the salt was 45percent, and the optical purity of the (2S,3S) isomer was 50.4percent d.e. The precipitated crystal was recrystallized in 20 ml of methanol, and the resulting crystal was taken out through filtration and dried to obtain 1.8 g of a salt. The yield of the salt was 65percent; and the optical purity of the (2S, 3S) isomer of cis-3-amino-2-phenylpiperidine in the salt was 98.6percent d.e.

Reference： [1]Patent: US2004/171836,2004,A1 .Location in patent: Page 5

Yield	Reaction Conditions	Operation in experiment
	Purification / work up;	A 500 ml three-neck flask equipped with a stirrer, Dimroth condenser and thermometer was charged with 200 g of 5percent sulfuric acid aqueous solution, and with stirring at 25 to 30°C, 1 g of dianisoyl-L-tartaric acid (optical purity 99.6percent ee) was added. The mixture was stirred, and into the solution, 1 g of the salt of aminopentanenitrile and dianisoyl-L-tartaric acid (optical purity 99.6percent ee) was added. The mixture was stirred for about 10 minutes till it became a smooth slurry. It was confirmed that the dianisoyl-L-tartaric acid precipitated due to salt exchange was crystallized, and 48.7 g (0.1 mole in total) of the salt of aminopentanenitrile and dianisoyl-L-tartaric acid (optical purity 99.6percent ee) was added, taking about 1 hour. The mixture was stirred for further 2 hours, to precipitate crystals which were collected by filtration and dried to obtain 42.8 g of dianisoyl-L-tartaric acid. The recovery rate was 97.8percent, and the optical purity was 99.6percent ee. In the salt dissociation step, no racemization occurred concurrently.; Example 8; As described for Example 7, 50.4 g of the salt of 3-aminopyrrolidine and dianisoyl-L-tartaric acid (optical purity 99.6percent ee) was used for salt exchange, to obtain 41.3 g of dry dianisoyl-L-tartaric acid. The recovery rate was 94.3percent, and the optical purity was 99.6percent ee. In the salt dissociation step, no racemization occurred concurrently.; Example 9; As described for Example 7, 52.5 g of the salt of benzylamine and dianisoyl-L-tartaric acid (optical purity 99.6percent ee) was used for salt exchange, to obtain 42.3 g of dry dianisoyl-L-tartaric acid. The recovery rate was 96.6percent, and the optical purity was 99. 6percent ee. In the salt dissociation step, no racemization occurred concurrently.
		Add (2R,3R)-(+)-tartaric acid (25 g, 166 mmol) and stir the mixture and heat at 170° C. for an hour. Allow the mixture to cool to 100° C. and add 200 mL toluene. Cool the mixture to room temperature and add another 100 niL toluene. Collect the precipitate, rinse with toluene and dry. Reflux the crude product in a mixture of 300 mL acetone and 20 mL water for two hours. Then add 200 mL water and evaporate the acetone. Add another 200 mL water and collect the precipitate, rinse with water and dry. Reflux the product in 200 mL toluene for 15 minutes and collect the precipitate while the mixture is hot. Rinse the precipitate with 50 mL warm toluene and dry to give (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.
		Acidify the aqueous layer with 1N HCl and collect the precipitate and dry to recover the (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.

		Add (2R,3R)-(+)-tartaric acid (25 g, 166 mmol) and stir the mixture and heat at 170° C. for an hour. Allow the mixture to cool to 100° C. and add 200 mL toluene. Cool the mixture to room temperature and add another 100 mL toluene. Collect the precipitate, rinse with toluene and dry. Reflux the crude product in a mixture of 300 mL acetone and 20 mL water for two hours. Then add 200 mL water and evaporate the acetone. Add another 200 mL water and collect the precipitate, rinse with water and dry. Reflux the product in 200 mL toluene for 15 minutes and collect the precipitate while the mixture is hot. Rinse the precipitate with 50 mL warm toluene and dry to give (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.
		Acidify the aqueous layer with 1N HCl and collect the precipitate and dry to recover the (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.

5
[ 50583-51-2 ]
[ 243640-19-9 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; In methanol; water; isopropyl alcohol;	Recrystallize the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid salt from 250 mL isopropanol. Stir the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid (7 g) with 10 mL concentrated ammonia and 20 mL MeOH. After 2 hours, add 30 mL H2O and evaporate the MeOH/ammonia. After adding another 30 mL H2O, collect the precipitate, rinse with water and dry to give the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol (1) (1.8 g, >99percent ee).
	With ammonia; In water; isopropyl alcohol;	Recrystallize the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid salt from 250 mL isopropanol. Stir the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid (7 g) with 10 mL concentrated ammonia and 20 m]L MeOH. After 2 hours, add 30 mL H2O and evaporate the MeOH/ammonia. After adding another 30 mL H2O, collect the precipitate, rinse with water and dry to give the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol (1) (1.8 g, >99percent ee).

Reference： [1]Patent: US2002/151717,2002,A1
[2]Patent: US2005/261341,2005,A1

6
[ 50583-51-2 ]
[ 140235-25-2 ]
[ 869749-10-0 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol;Heating / reflux;	Dissolve 4-[1-hydroxy-1-(2,3-dimethoxyphenyl)methyl]piperidine (11) (11.0 g, 43.8 mmol) and 17.0 g (40.1 mmol) (2R,3R)-(-)-di-(p-anisoyl)tartaric acid in 400 mL refluxing isopropanol. Allow the mixture to cool to room temperature. Collect the precipitate, rinse with isopropanol and dry to give the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)-tartaric acid. Recrystallize the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid salt from 250 mL isopropanol.

Reference： [1]Patent: EP1734037,2006,A2 .Location in patent: Page/Page column 53

7
[ 869749-10-0 ]
[ 50583-51-2 ]
[ 243640-19-9 ]

Yield	Reaction Conditions	Operation in experiment
		Stir the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol, (2R,3R)-(-)-di-(p-anisoyl)tartaric acid (7g) with 10 mL concentrated ammonia and 20 mL MeOH. After 2 hours, add 30 mL H2O and evaporate the MeOH/ammonia. After adding another 30 mL H2O, collect the precipitate, rinse with water and dry to give the (R)-alpha-(2,3-dimethoxyphenyl)-4-piperidinemethanol (1) (1.8 g, >99percent ee). Acidify the aqueous layer with 1N HCl and collect the precipitate and dry to recover the (2R,3R)-(-)-di-(p-anisoyl)tartaric acid.

Reference： [1]Patent: EP1734037,2006,A2 .Location in patent: Page/Page column 53

8
[ 50583-51-2 ]
[ 116817-11-9 ]
(R)-(-)-N,N-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine di-p-anisoyl-(L)-tartrate [ No CAS ]
[ 1056204-91-1 ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate; at 25 - 60℃; for 10.4167 - 12.5833h;Resolution of racemate;Purification / work up;	Oily mass (10 gm) obtained above was dissolved in ethyl acetate (80 ml). Solution of di-p- anisoyl- (L)-tartaric acid (6.7 gm) in ethyl acetate (45 ml) was added in 10-15 minutes at 25- 3O0C. Temperature of mixture was slowly increased to 55-6O0C and then maintained under stirring for 15-20 minutes. Solution was cooled to 25-3O0C within 2 hours and then stirred for <n="23"/>8-10 hours. Solid was filtered, washed with 20 ml ethyl acetate and dried. Yield: 5.6 gm (off white solid) and chiral purity: 94.4percent.
	In acetone; at 25 - 55℃; for 10.4167 - 12.5833h;Resolution of racemate;Purification / work up;	Example 4: Preparation of (S)-(+)-N, N-dimethyl-3- (1- naphthalenyloxy)-3-(2-thienyl) propanamine di-p-anisoyl-(L)-tartarate salt (9a)Racemic N, N-dimethyl-3- (1- naphthalenyloxy)-3-(2-thienyl) propanamine free base (6a + 6b) (10 gm) was dissolved in toluene or isopropyl acetate (120 ml). Solution of di-p-anisoyl- (L)-tartaric acid (6.7 gm) in acetone (15 ml) was added in 10-15 minutes at 25-3O0C. Temperature was slowly increased to 50-550C and then maintained under stirring for 15-20 minutes. Reaction mixture cooled to room temperature in 2 hours and stirred for 10-12 hours. Solid was filtered, washed with ethyl acetate (20 ml) and dried. Yield: 4.8 gm (off white solid) and chiral purity: 94.2percent.

Reference： [1]Patent: WO2008/107911,2008,A2 .Location in patent: Page/Page column 21-22
[2]Patent: WO2008/107911,2008,A2 .Location in patent: Page/Page column 22

9
[ 50583-51-2 ]
[ 43200-80-2 ]
[ 1225275-18-2 ]

Yield	Reaction Conditions	Operation in experiment
97.7%	In 1-methyl-pyrrolidin-2-one; water; at 60 - 65℃; for 1h;Product distribution / selectivity;	57 g of racemic zopiclone was added to a mixture of water and N-methyl pyrrolidone. The reaction mixture was heated to 60-650C to obtain a clear solution. To this solution 63.8 g of di-p-anisolyl-L-tartaric acid was added and stirred at 60-650C for 1 hour. After completion of reaction, the mixture was cooled to 20-220C. The resulting solid was filtered, washed with 3x250 ml of ethyl acetate and dried under vacuum to obtain eszopiclone di-p-anisolyl-L-tartaric acid salt (yield = 97.70percent, chiral purity = 95.89percent).
97.7%		57 g of racemic zopiclone was added to a mixture of water and N-methylpyrrolidone. The reaction mixture was heated to 60-65° C. to obtain a clear solution. To this solution 63.8 g of di-p-anisolyl-L-tartaric acid was added and stirred at 60-65° C. for 1 hour. After completion of reaction, the mixture was cooled to 20-22° C. The resulting solid was filtered, washed with 3.x.250 ml of ethyl acetate and dried under vacuum to obtain eszopiclone di-p-anisolyl-L-tartaric acid salt (yield=97.70percent, chiral purity=95.89percent).

Reference： [1]Patent: WO2010/52475,2010,A1 .Location in patent: Page/Page column 10
[2]Patent: US2011/245499,2011,A1 .Location in patent: Page/Page column 3-4

10
[ 50583-51-2 ]
[ 36725-28-7 ]
[ 1260774-47-7 ]
[ 36725-28-7 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water; at 15 - 65℃;	Example 2 -10 g of racemic 6-(4-aminophenyl)-4,5-dihydro-5-methyl-3-(2H)-pyridazinone and 100 ml ethanol were added and stirred at 650C for 30 minutes. Di-p-anisoyl-L-tartaric acid(22.6 g) and 100 ml water were added and stirring continued for 1 hour. After completion of reaction, the mass was cooled to 150C to obtain a solid and then filtered.The mother liquor obtained was concentrated to remove ethanol then basified with ammonia. The precipitated solid was filtered and treated with sodium nitrite and malononitrile as described above to obtain solid levosimendan (yield - 4 g, purity -99.6percent).

Reference： [1]Patent: WO2011/7123,2011,A1 .Location in patent: Page/Page column 12

11
[ 50583-51-2 ]
[ 36725-28-7 ]
[ 1260774-44-4 ]
[ 101328-84-1 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; water; at 15 - 65℃; for 1.5h;	Example 1 -Step 1 : 50 g of racemic 6-(4-aminophenyl)-4,5-dihydro-5-methyl-3-(2H)-pyridazinone and 500 ml ethanol were added to a flask and stirred at 650C for 30 minutes. Further di- 20 p-anisoyl-D-tartaric acid (113.3 g) and 500 ml water were added and stirring was continued for 1 hour. The reaction mass was cooled to 150C and stirred for another 30 minutes. Then the mass was filtered, washed with water and dried under vacuum at 550C to obtain the corresponding diastereomeric salt (yield - 110 g, purity - 99.5%).

Reference： [1]Patent: WO2011/7123,2011,A1 .Location in patent: Page/Page column 11

12
[ 50583-51-2 ]
[ 36725-28-7 ]
[ 36725-28-7 ]

Yield	Reaction Conditions	Operation in experiment
		Example 3 -25g of (+)-6-(4-aminophenyl)-4,5-dihydro-5-methyl-3-(2H)-pyridazinone, obtained from step 1 of Example 1 , and 50% sodium hydroxide solution were heated at 900C. The reaction mass was cooled to room temperature, filtered and washed with water. The solid obtained was charged in a flask along with 250 ml ethanol and stirred at 650C for30 minutes. Di-p-anisoyl-D-tartaric acid (56.6 g) and 250 ml water were added and stirring was continued for 1 hour. The reaction mass was cooled to 150C and stirred for another 30 minutes. The reaction mass was filtered and washed with water. The wet solid diastereomeric salt was charged in a round bottom flask along with water and the contents stirred at 250C. To this mixture, 10% potassium carbonate was added and the pH was adjusted to 8-9. The reaction mass was stirred for 30 minutes and then filtered.The solid obtained was treated with sodium nitrite and malononitrile solution in presence of dilute hydrochloric acid to obtain levosimendan ((yield -10.5 g, purity - 99.5%).

Reference： [1]Patent: WO2011/7123,2011,A1 .Location in patent: Page/Page column 12

13
[ 50583-51-2 ]
(5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione (-)-O,O'-di-p-anisoyl-L-tartrate [ No CAS ]
C₁₉H₂₀N₂O₃S*C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; water; for 96h;Inert atmosphere;	5-{4-[2-(5-ethylpyridin-2-yI)ethoxy]benzyl}-1 ,3-thiazolidine-2,4-dione hydrochloride (100mg) in MeOH (2m L) was stirred for 5 min. using brief sonication to give a clear solution. (-)-O.O'- di-p-anisoyl-L-tartaric acid (106mg, 1 eq) was added followed by dropwise addion of water until a haziness persisted (up to 2 mL used). The reaction was stirred in dosed vial for 96h, the precipitated solid was collected on a filter cup and washed with H2O-MeOH (2:1 , 3ml) and then dried under vacuum (127mg). (Method 13) 72.88percent, Rt 9.75 min.; 27.11 percent, Rt 13.94 min.; d.e. 45.77percent. 1H NMR (400 MHz, DMSQ- 6): delta 1.17 (3H, t, J 7.7), 2.58 (2H, q, J 8.1), 3.04 (2H, dd, J 4.8, 9.2), 3.12 (2H, t, J 7.0), 3.85 (6H, s), 4.29 (2H, t, J 7.0), 4.86 (1 H, dd, J 4.4, 4.0), 5.81 (2H, s), 6.86 (2H, d, J 9.2), 7.10-7.16 (6H, m), 7.27 (1 H, d, J 7.4), 7.58 (1 H, dd, J 1.4, 7.7), 7.90 (4H, d, J 8.5), 8.35-8.37 (1 H, m).Although a salt formed with (-)-0,0'-di-p-anisoyl-L-tartaric acid in this experiment, the d.e. was poor and not suitable for further scale up to give a suitable process route.

Reference： [1]Patent: WO2011/15868,2011,A1 .Location in patent: Page/Page column 33

14
[ 1174540-26-1 ]
[ 50583-51-2 ]
bis(2-(R)-(1-aminoethyl)-3-(4-chlorophenyl)pyrido[2,3-d]pyrimidin-4(3H)-one) di(p-methoxybenzoyl)-(+)-D-tartrate [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2011,vol. 76,p. 1767 - 1774

15
[ 50583-51-2 ]
[ 75-31-0 ]
[ 1315329-90-8 ]
[ 1315329-77-1 ]

Reference： [1]ARKIVOC,2011,vol. 2011,p. 142 - 154

16
[ 50583-51-2 ]
[ 109-73-9 ]
[ 1315329-92-0 ]
[ 1315329-78-2 ]

Reference： [1]ARKIVOC,2011,vol. 2011,p. 142 - 154

17
[ 50583-51-2 ]
[ 62-53-3 ]
[ 1315329-79-3 ]

Reference： [1]ARKIVOC,2011,vol. 2011,p. 142 - 154

18
[ 50583-51-2 ]
[ 100-46-9 ]
[ 1315329-94-2 ]
[ 1315329-81-7 ]

Reference： [1]ARKIVOC,2011,vol. 2011,p. 142 - 154

19
[ 1374408-56-6 ]
[ 50583-51-2 ]
(R)-(6,6'-ditrifluoromethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine oxide)-(-)-di-p-methoxybenzoyl-L-tartaric acid complex [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	In chloroform; ethyl acetate; at 20 - 40℃;Inert atmosphere; Resolution of racemate;	General procedure: To a 250 mL flask were added rac-3 (6.857 g, 9.5 mmol) and CHCl3 (27 mL). Then thesolution was heated to 40 °C. A solution of (+)-Di-p-methoxybenzoyl-D-tartaric acid (4.568 g, 9.5mmol) in EtOAc (41 mL) was added dropwise to the reaction mixture. After stirring for 30 min at 40 °C, the solution was cooled to room temperature and stirred for another 1 h. The combined filtrate was filtered and washed with a mixtured solution of CHCl3/EtOAc (1/3) (10 mLx3). The solid was transferred to a flask and dried under vacuum to give complex [(S)-4/(D)-DMTA] as a white solid (4.447 g, 78 percent yield).Then DCM (30 mL) and 2 mol/L NaOH (10 mL) was added to the flask and the mixture was stirred for 30 min at room temperature. The organic layer was separated, washed with 2 mol/L NaOH and brine, then dried over anhydrous Na2SO4, filtered and concentrated under vacuum togive (S)-4 as a white solid (2.940 g, >99percent ee).

Reference： [1]Tetrahedron Letters,2012,vol. 53,p. 2556 - 2559

20
[ 50583-51-2 ]
[ 106650-56-0 ]
C₁₇H₂₆ClN*C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84.5%	In ethanol; hexane; for 1h;Reflux;	Sibutramine 1 (31.0 g, 0.11 mol) was added to a solution of 4(41.7 g, 0.1 mol) in ethanol (530 mL). While stirring, n-hexane(500 mL) was added to the solution. The mixture was heated atreflux for 1 h and then cooled to room temperature. The resultingcolorless crystals were collected by filtration and recrystallized inisopropanol. 32.6 g (84.5percent yield and 98.6percent ee) of the salt of (R)-14 was obtained. Mp: 161 C; IR (KBr): m = 3431, 2955, 2879,2847, 2040, 1919, 1716, 1614, 1506, 1347, 1252, 1176, 1099,1024, 846, 769, 699 and 521 cm1; 1H NMR (400 MHz, CDCl3, d):8.03 (d, J = 8.8 Hz, 4H), 7.35 (d, J = 8.4 Hz, 2H), 7.26 (d, J = 8.4 Hz,2H), 6.83 (d, J = 8.8 Hz, 4H), 5.92 (s, 2H), 3.82 (s, 6H), 3.48?3.45(m, 1H), 2.58?2.19 (m, 10H), 1.74?1.69 (m, 2H), 1.63?1.58 (m,1H), 1.44?1.36 (m, 1H), 1.28?1.22 (m, 1H), 1.01?0.96 (m, 6H)ppm; 13C NMR (100 MHz, CDCl3, d): 169.4, 164.3, 162.4, 138.7,132.4, 131.1, 128.9, 127.7, 121.3, 112.5, 70.8, 70.5, 54.4, 48.3,34.3, 33.6, 32.5, 24.5, 22.0, 20.9, 14.8 ppm.

Reference： [1]Tetrahedron Asymmetry,2015,vol. 26,p. 791 - 796

21
[ 50583-51-2 ]
(S)-(-)-N-{1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl}-N,N-dimethylamine [ No CAS ]
C₁₇H₂₆ClN*C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethyl acetate;	(S)-1(S,S)-DMTA (81.8percent yield) was obtained from 1 and (S,S)-DMTA by using the above mentioned method. The colorless solid(6.97 g, 0.01 mol) was stirred in a solution of Na2CO3 (1.6 g,0.015 mol) and then extracted with ethyl acetate (100 mL 3).The extracts were washed with water (100 mL 2), dried over (anhydrous Na2SO4), and evaporated. The residue (S)-1 (2.68 g,96.1percent yield and 99.1percent ee) was obtained as a colorless solid.Equimolar quantities of (S)-1 and 4 were dissolve in ethyl acetate.After the organic phases concentrated in vacuum, the resultingcrystals were collected by filtration. Mp: 90 C; IR (KBr):m = 3431, 2961, 2872, 2834, 2730, 2024, 1913, 1722, 1608, 1512,1468, 1405, 1265, 1170, 1106, 1024, 839, 769, 693 and515 cm1; 1H NMR (400 MHz, CDCl3, d): 8.02 (d, J = 8.8 Hz, 4H),7.34 (d, J = 8.4 Hz, 2H), 7.16 (d, J = 8.4 Hz, 2H), 6.83 (d, J = 8.8 Hz,4H), 5.91 (s, 2H), 3.82 (s, 6H), 3.47?3.45 (m, 1H), 2.69?2.14 (m,10H), 1.84?1.80 (m, 1H), 1.75?1.65 (m, 2H), 1.43?1.35 (m, 1H),1.28?1.20 (m, 1H), 1.00?0.96 (m, 6H) ppm; 13C NMR (100 MHz,CDCl3, d): 169.4, 164.3, 162.4, 138.6, 132.4, 131.1, 128.9, 127.7,121.3, 112.5, 70.9, 70.4, 54.4, 48.4, 34.2, 33.6, 32.6, 24.5, 22.1,20.9, 14.9 ppm.

Reference： [1]Tetrahedron Asymmetry,2015,vol. 26,p. 791 - 796

22
[ 1185503-03-0 ]
[ 50583-51-2 ]
C₁₇H₁₈FNO₂*C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
32.3%	In water; isopropyl alcohol; at 5 - 80℃; for 12h;	The above oil was cast in 180 mL of isopropanol,To this was added 15.09 g (39.05 mmol)L - (-) - p-methyl dibenzoyl tartaric acid and 140 mL of water,Heated to 80 ° C,The solution becomes clear,Slowly cool down to 30 ° C,Add seed,Slowly cool down to 5 ° C,Keep stirring for 12h,There are a lot of white crystal precipitation,filter,Collecting filter cake,Washed with isopropanol / water (1.3: 1)Vacuum was dried under reduced pressure to give white crystals 15.38 (1.6. & Gt; 99percent),Yield: 32.0percent,

Reference： [1]Patent: CN105837526,2016,A .Location in patent: Paragraph 0027

23
[ 50583-51-2 ]
[ 99614-02-5 ]
C₁₈H₁₉N₃O*(x)C₂₀H₁₈O₁₀ [ No CAS ]
C₁₈H₁₉N₃O*(x)C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; dichloromethane; for 1h;Sonication; Reflux;	Weigh 0.147g Ondansetron racemate and0.219 g O, O'-di-p-anisal-L-tartaric acid resolving agentInto a 50ml round bottom flask,18 ml of dichloromethane and 5 ml of methanol were added,Ultrasound assisted heating reflux for 1 hour,Solids dissolve quickly, the solution is clear,Standing or stirring for three hours cooling, suction filtration,0.163 g of O, O'-di-p-anisalyl-L-tartrate as a white powdery solid levododeoxytron,The optical purity was 90.5percent ee and the yield was 44.5percent.

Reference： [1]Patent: CN106432199,2017,A .Location in patent: Paragraph 0064; 0065; 0066; 0067

24
[ 50583-51-2 ]
[ 96567-94-1 ]
(S)-N-(1-benzyl-3-methylpyrrolidin-3-yl)acetamide (2R,3R)-2,3-bis((4-methoxybenzoyl)oxy)succinate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	In ethanol; at 10 - 70℃; for 48.4167h;	EXAMPLE 226 Synthesis of (S)-4-((1-benzyl-3-methylpyrrolidin-3-yl)amino)-3-chloro-/\/-(thiazol-4- yl)benzenesulfonamide formate Step 1. Preparation of (S)-/V-(1-benzyl-3-methylpyrrolidin-3-yl)acetamide {2R,3R)-2,3- bis((4-methoxybenzoyl)oxy)succinate To a solution of (-)-0,0'-di-p-toluoyl- .-tartaric acid (1 1.5 g, 27.7 mmol) in ehtnaol (200 ml) was added A/-(1-benzyl-3-methylpyrrolidin-3-yl)acetamide (9.0 g, 38.7 mmol). The mixture was stirred at 10 °C for 15 minutes, and then heated to 70 °C for 10 minutes. The reaction mixture was allowed to warm to ambient temperature and stirred for 48 h. The resultant solid was filtered off, the filter cake washed with ethanol (100 ml) and dried under reduced pressure to provide a colorless solid. The solid was dissolved in ethanol (100 ml_), heated to reflux for 30 minutes, and allowed to cool to ambient temperature. The obtained precipitate was filtered off and to give a colorless solid. The recrystallization step was repeated twice to provide the title compound as a colorless solid (20.9 g, 33percent yield): H NMR (400 MHz, DMSO-d6) 8.07 (s, 1 H), 7.94 (d, J = 8.8 Hz, 4H), 7.44-7.38 (m, 2H), 7.36-7.25 (m, 3H), 7.06 (d, J = 8.8 Hz, 4H), 5.69 (s, 2H), 4.12-4.02 (m, 2H), 3.83 (s, 6H), 3.24 (d, J = 11.4 Hz, 1 H), 3.10 (d, J = 6.4 Hz, 2H), 2.97 (d, J = 11.4 Hz, 1 H), 2.14 (td, J = 12.8, 6.4 Hz, 1 H), 1.88-1.77 (m, 1 H), 1.74 (s, 3H), 1.29 (s, 3H), two COOH not observed.

Reference： [1]Patent: WO2017/201468,2017,A1 .Location in patent: Page/Page column 267

25
[ 50583-51-2 ]
C₂₈H₃₄N₂⁽²⁺⁾*2CF₃O₃S^(1-) [ No CAS ]
C₂₈H₃₄N₂⁽²⁺⁾*2C₂₀H₁₇O₁₀^(1-) [ No CAS ]

Reference： [1]Chirality,2018,vol. 30,p. 254 - 260

26
1-(1-(2,3-dihydrobenzofuran-6-yl)ethyl)piperazine [ No CAS ]
[ 50583-51-2 ]
(1-(1-(2,3-dihydrobenzofuran-6-yl)ethyl)piperazine hemi((2R,3R)-2,3-bis( (4-methoxybenzoyl)oxy)succinate)) [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
33%	at 20℃; for 0.5h;Reflux;	To a stirred solution of intermediate 1 (102 g, 439.7 mmol) in 5percent water in methanol (1236 ml, 12V), D-di-p-anisoyltartaric acid (92.86 g, 219.8 mmol) was added at RT and refluxed for 30 min.In first instance all the material was dissolved and then salt was precipitated as a white solid.The mixture was stirred at RT overnight before the solid was collected by filtration and washedtwice with 5percent of water in methanol (2 x 1.0 L). The optical purities of the solid was 87percent ee. Thesolid was refluxed in methanol containing 5percent of water 12 V (1.2 L). The mixture was allowed to cool to RT and stirred overnight before the solid was collected by filtration and washed twice with5percent of water in methanol (2 x 1.0 L). The optical purity of the solid was 94percent ee. The solid wasagain dissolved in refluxing methanol containing 5percent of water (1.2 L). The mixture was allowed tocool to RT and stirred overnight before the solid was collected by filtration and washed with 5percentof water in methanol (1.2 L). The optical purity of the solid was 97.94percent ee (enantiomeric purity 98.9percent). The latter was dried in vacuum to furnish the title compound as D-di-p-anisoyltartaricacid salt (1-( 1-(2,3-dihydrobenzofuran-6-yl)ethyl)piperazine hemi( (2R,3R)-2,3-bis( (4-methoxybenzoyl)oxy)succinate)). Yield: 33percent (65 g, off-white solid). The above solid wasdissolved in water (100 ml) and the resulting solution was basified (pH = 14) using 5 N NaOH solution (200 ml). The compound was extracted with EtOAc (2 x 500 ml). The combined organic layer was washed with brine solution (500 ml), dried over anhydrous Na2S04 . It wasevaporated under vacuum to give the title compound. Yield: 59percent (30.5 g, pale brown gummysolid). 1H NMR (300 MHz, DMSO-d6): o 7.12 (d, J = 7.2 Hz, 1 H), 6.72 (d, J = 7.8 Hz, 1 H), 6.66(s, 1 H), 4.49 (t, J = 8.7 Hz, 2H), 3.30 (q, J = 6.6 Hz, 1 H), 3.12 (t, J = 8.6 Hz, 2H), 2.65-2.62 (m,4H), 2.20-2.17 (m, 4H), 1.20 (d, J = 6.6 Hz, 3H). LCMS: (Method A) 233.0 (M+H), Rt. 1.6 min, 84.2percent (Max). HPLC: (Method A) Rt. 1.6 min, 85.8percent (Max). Chiral HPLC: (Method A) Rt. 3.0min, 97.8percent (Max).

Reference： [1]Patent: WO2019/37860,2019,A1 .Location in patent: Page/Page column 64

27
[ 118-42-3 ]
[ 50583-51-2 ]
(x)C₁₈H₂₆ClN₃O*C₂₀H₁₈O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; n-heptane at 20℃; for 48h;	1 General procedure: Base on the solubility test results shown in Table 1, five solvent systems, each a two-solvent mixture, were used in this study. See Table 2 below. Each of twelve chiral organic acids, listed in Table 2, was screened for in-situ precipitation of a (S)-(+)-hydroxychloroquine salt by dissolving the salt-free form of (±)-hydroxychloroquine in each of the five solvent systems to form a solution at a concentration of 40 mg/mL and then adding an equimolar chiral organic acid, in solid form, to 0.5 mL of the solution. The reaction solution was stirred at room temperature for 2 days.

Reference： [1]Current Patent Assignee: GENOVATE BIOTECHNOLOGY CO., LTD. - US2021/323925, 2021, A1 Location in patent: Paragraph 0046-0047

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H200	Unstable explosive
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H202	Explosive; severe projection hazard
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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. 50583-51-2 ] {[proInfo.proName]}

Quality Control of [ 50583-51-2 ]

Related Doc. of [ 50583-51-2 ]

Product Details of [ 50583-51-2 ]

Calculated chemistry of [ 50583-51-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 50583-51-2 ]

Application In Synthesis of [ 50583-51-2 ]

[ 50583-51-2 ] Synthesis Path-Upstream 1~2

[ 50583-51-2 ] Synthesis Path-Downstream 1~27

Related Functional Groups of [ 50583-51-2 ]

Aryls

Ethers

Esters

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 50583-51-2 ]