[ CAS No. 123524-52-7 ] {[proInfo.proName]}

Name: 123524-52-7|3-(1-Benzhydrylazetidin-3-yl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate|97%
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Quality Control of [ 123524-52-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 123524-52-7 ]

Product Details of [ 123524-52-7 ]

CAS No. :	123524-52-7	MDL No. :	MFCD00865803
Formula :	C₃₃H₃₄N₄O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZKFQEACEUNWPMT-UHFFFAOYSA-N
M.W :	582.65	Pubchem ID :	65948
Synonyms :	CS 905;RS 9054;brand name CalBlock.;CCRIS 8650;UR-12592

Calculated chemistry of [ 123524-52-7 ]

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	170.13
TPSA :	139.71 Å²

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	3.54

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.3
Solubility :	0.000292 mg/ml ; 0.000000502 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.86
Solubility :	0.00000804 mg/ml ; 0.0000000138 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.89
Solubility :	0.00000742 mg/ml ; 0.0000000127 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.62

Safety of [ 123524-52-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 123524-52-7 ]

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

Upstream synthesis route of [ 123524-52-7 ]
Downstream synthetic route of [ 123524-52-7 ]

[ 123524-52-7 ] Synthesis Path-Upstream 1~5

1
[ 39562-25-9 ]
[ 123524-52-7 ]

Yield	Reaction Conditions	Operation in experiment
90.01%	With sodium amide In toluene for 4 h; Reflux	1000 mL of a three-necked flask were added 50 g of amidin 4,43.5 g of compound 5,1000mL toluene and 7.7g sodium amide, mechanically stirred, heated to reflux, reaction 4 hours, TLC detection reaction is completed, cooled to room temperature crystallization.Filtration, solid non-drying directly into the mixed solution of toluene and n-hexane (1: 1.2-1.5)Warm to reflux and dissolve, naturally cool to 56 ° C, add seed, stop stirring,So that it naturally cool to 25 ° C, filter.The solid was purified again by the above method and dried at 40 ° C for 48 h under reduced pressure to give the α-crystalline azelnidipine 68.31 g, the yield was 90.01percent
74%	With sodium methylate In isopropyl alcohol for 4 h; Heating / reflux	(Example 1) Preparation of (R)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester(a) Preparation of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester According to Japanese Examined Patent Publication (Kokoku) No. Hei 3-31715, sodium methoxide (0.27 g) was added to a solution of 2-(3-nitrobenzylidene)acetoacetic acid isopropyl ester (1.39 g) and amidinoacetic acid (1-benzhydryl-3-azetidinyl) ester acetate (1.62 g) in isopropyl alcohol (80 ml) and the mixture was heated under reflux for 4 hours. After the reaction mixture was cooled, superfluous material was removed and the solvent was evaporated under reduced pressure. The thus obtained residue was dissolved in ethyl acetate and the mixture was washed with water, followed by drying over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the residue was subjected to silica gel column chromatography (toluene:ethyl acetate = 3:1) to obtain pale yellow 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (2.17 g, 74percent).Melting point: 95 - 98 C; IR spectrum (KBr, ?maxcm-1): 3450, 3310, 1675; Mass spectrum (CI, m/z) = 583 (M++1); 1H NMR (CDCl3) ? ppm: 1.08, 1.26 (6H, 2xd, J=6Hz), 2.35 (3H, s), 2.63, 3.06, 3.50, 3.62 (4H, 4xt, J=8Hz), 4.26 (1H, s), 4.9-5.0 (3H, m), 6.04 (1H, br.s), 6.11 (2H, br.s), 7.1-8.2 (14H, m).

Reference： [1] Patent: CN103183663, 2017, B, . Location in patent: Paragraph 0032; 0034
[2] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 5, p. 797 - 817
[3] Patent: EP1577309, 2005, A1, . Location in patent: Page/Page column 4

2
[ 14205-46-0 ]
[ 123524-52-7 ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium methylate In ethanol for 6 h; Reflux	The reaction bottle was charged with 250 g of compound 3, 85 g of compound 4., 2.5 L of absolute ethanol, 50 g of sodium methoxide, and heating to reflux The reaction for 6 hours, after the reaction is finished, the solvent was evaporated under reduced pressure, the reaction bottle was charged with 2 L of ethyl acetate and 2 L of n-hexane, re-heating After dissolution, slowly cooling to 20 -30°c to crystallize for 2 h, filtered, drying to obtain a crude product of azelnidipine and 278 g, 78percent yield, 96percent purity.Refined A crude solution of 230 g of a bentonide was added to a mixed solution of 1.6 L of n-hexane and ethyl acetate (V: V = 1: 1). The temperature was gradually raised to dissolve the material. 11.5 g of activated charcoal was added and stirred for 0.5 h. And then slowly cooled to 0 ~ 10 ° C, filter cake, filter cake with 230ml ethyl acetate and n-hexane (V: V = 1: 1) leaching, drying 204.7g after the abundance of fine, Rate of 89percent, purity of 99percent

Reference： [1] Patent: CN105461691, 2016, A, . Location in patent: Paragraph 0017-0018

3
[ 542-08-5 ]
[ 123524-52-7 ]

Reference： [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 5, p. 797 - 817

4
[ 99-61-6 ]
[ 123524-52-7 ]

Reference： [1] Patent: CN105461691, 2016, A,

5
[ 5468-46-2 ]
[ 123524-52-7 ]

Reference： [1] Patent: CN105461691, 2016, A,

[ 123524-52-7 ] Synthesis Path-Downstream 1~24

1
[ 39562-25-9 ]
1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate [ No CAS ]
[ 123524-52-7 ]

Yield	Reaction Conditions	Operation in experiment
90.01%	With sodium amide; In toluene; for 4h;Reflux;	1000 mL of a three-necked flask were added 50 g of amidin 4,43.5 g of compound 5,1000mL toluene and 7.7g sodium amide, mechanically stirred, heated to reflux, reaction 4 hours, TLC detection reaction is completed, cooled to room temperature crystallization.Filtration, solid non-drying directly into the mixed solution of toluene and n-hexane (1: 1.2-1.5)Warm to reflux and dissolve, naturally cool to 56 C, add seed, stop stirring,So that it naturally cool to 25 C, filter.The solid was purified again by the above method and dried at 40 C for 48 h under reduced pressure to give the alpha-crystalline azelnidipine 68.31 g, the yield was 90.01%
74%	With sodium methylate; In isopropyl alcohol; for 4h;Heating / reflux;	(Example 1) Preparation of (R)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester(a) Preparation of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester According to Japanese Examined Patent Publication (Kokoku) No. Hei 3-31715, sodium methoxide (0.27 g) was added to a solution of 2-(3-nitrobenzylidene)acetoacetic acid isopropyl ester (1.39 g) and amidinoacetic acid (1-benzhydryl-3-azetidinyl) ester acetate (1.62 g) in isopropyl alcohol (80 ml) and the mixture was heated under reflux for 4 hours. After the reaction mixture was cooled, superfluous material was removed and the solvent was evaporated under reduced pressure. The thus obtained residue was dissolved in ethyl acetate and the mixture was washed with water, followed by drying over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the residue was subjected to silica gel column chromatography (toluene:ethyl acetate = 3:1) to obtain pale yellow 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (2.17 g, 74%).Melting point: 95 - 98 C; IR spectrum (KBr, ?maxcm-1): 3450, 3310, 1675; Mass spectrum (CI, m/z) = 583 (M++1); 1H NMR (CDCl3) ? ppm: 1.08, 1.26 (6H, 2xd, J=6Hz), 2.35 (3H, s), 2.63, 3.06, 3.50, 3.62 (4H, 4xt, J=8Hz), 4.26 (1H, s), 4.9-5.0 (3H, m), 6.04 (1H, br.s), 6.11 (2H, br.s), 7.1-8.2 (14H, m).

Reference： [1]Patent: CN103183663,2017,B .Location in patent: Paragraph 0032; 0034
[2]Chemical and Pharmaceutical Bulletin,1995,vol. 43,p. 797 - 817
[3]Patent: EP1577309,2005,A1 .Location in patent: Page/Page column 4

2
[ 542-08-5 ]
[ 123524-52-7 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1995,vol. 43,p. 797 - 817

3
[ 123524-52-7 ]
[ 722455-08-5 ]
[ 722455-09-6 ]

Yield	Reaction Conditions	Operation in experiment
	at 25℃;Purification / work up;	(b) Preparation of (R)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (R form) 2-Amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (racemic form) obtained as above was subjected to high performance liquid chromatography (HPLC) under the following conditions to separate (R)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (hereinafter abbreviated as R form) and (S)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (hereinafter abbreviated as S form). Regarding the respective separated optical isomers, optical purity was measured under the following analytical conditions. Conditions of preparative HPLC Column: SUMICHIRAL OA-2000 (15 mu&m), 5.0 cm ? X 30 cm Mobile phase: hexane/1,2-dichloroethane/ethanol (68/29/3) (V/V/V) Flow rate: 40 ml/min Detector: UV (254 nm) Column temperature: 25 C Sample concentration: racemic form 1 g/10 ml of (chloroform: mobile phase (3:1) (V/V)) mixture Sample pouring amount: 2 ml Conditions of analytical HPLC Column: SUMICHIRAL OA-2000 (5 mu&m), 4.6 mm ? X 25 cm Mobile phase: hexane/1,2-dichloroethane/ethanol (20/10/1) (V/V/V) Flow rate: 1.0 ml/min Detector: UV (254 nm) Column temperature: 25 C Retention time under the above analytical conditions: 9.1 min Property: yellow crystalline solidMelting point: 118.5 C [?]D20: -68.4 (c=1.00, ethanol) Mass spectrum (CI, m/z) : 583 (M++1), 167. NMR spectrum (CDCl3, ?): 1.07 (3H, d, J=5.9Hz), 1.25 (3H, d, J=5.9Hz), 2.35 (3H, s), 2.67-2.84 (1H, br), 3.13-3.27 (1H, br), 3.57-3.68 (1H, br), 3.68-3.83 (1H, br), 4.32-4.44 (1H, br), 4.86-5.12 (3H, m), 6.08-6.36 (3H, br), 7.12-7.55 (11H, m), 7.60 (1H, d, J=8.1Hz), 8.04 (1H, d, J=8.1Hz), 8.17 (1H, s). IR spectrum (KBr, ?maxcm-1) : 3447, 3319, 1678. (S)-2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester (S form) Retention time under the above analytical conditions: 10.8 min Property: yellow crystalline solidMelting point: 118.9 C [?]D20: +68.9 (c=1.00, ethanol) NMR spectrum (CDCl3, ? ppm): 1.07 (3H, d, J=5.9Hz), 1.25 (3H, d, J=5.9Hz), 2.36 (3H, s), 2.63-2.77 (1H, br), 3.05-3.24 (1H, br), 3.52-3.64 (1H, br), 3.64-3.78 (1H, br), 4.29-4.41 (1H, br), 4.88-5.09 (3H, m), 6.04-6.29 (3H, br), 7.11-7.49 (11H, m), 7.61 (1H, d, J=7.3Hz), 8.04 (1H, d, J=8.1Hz), 8.16 (1H, s). IR spectrum (KBr, ?maxcm-1): 3446, 3320, 1678.

Reference： [1]Patent: EP1577309,2005,A1 .Location in patent: Page/Page column 4-5

Yield	Reaction Conditions	Operation in experiment
		EXAMPLE 1 3-(1-Benzhydryl-3-azetidinyl) 5-isopropyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate and its dihydrochloride Preparation of free base 0.27 g (0.005 mole) of sodium methoxide was added to a solution of 1.39 g (0.005 mole) of isopropyl 2-(3-nitrobenzylidene)acetoacetate and 1.62 g (0.005 mole) of the acetic acid salt of 1-benzhydryl-3-azetidinyl amidinoacetate (prepared as described in Preparation 2) dissolved in 80 ml of isopropanol, and the mixture was heated under reflux for 4 hours. At the end of this time, the mixture was cooled, insoluble materials were filtered off and the filtrate was concentrated by evaporation under reduced pressure. The residue was dissolved in ethyl acetate and washed with water, after which it was dried over anhydrous sodium sulfate. The solvent was then removed by distillation under reduced pressure, and the residue was subjected to column chromatography through silica gel, using a 3:1 by volume mixture of toluene and ethyl acetate as eluent, to give 2.17 g (yield 74%) of the title compound (a free base) as pale yellow crystals, melting at 95-98 C. Infrared Absorption Spectrum (KBr) numax cm-1: 3450, 3310 (NH), and 1675 (--CO2 --). Mass Spectrum (CI) m/e: 583 (M+ +1), 344 (M+ --benzhydrylazetidinyloxy) and 167 [+ CH(phenyl)2 ].

5
[ 104-15-4 ]
[ 123524-52-7 ]
Azelnidipine tosylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	In ethyl acetate; at 25℃; for 1h;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise a solution of 4.57 g (24.0 mmol) of p-toluenesulfonic acid monohydrate in 20 ml of ethyl acetate at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 20 ml of ethyl acetate and dried under reduced pressure at 40C for two hours to give 7.65 g (quant.) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.18(dd;J=6Hz,2Hz,3H), 2.28(s,3H), 2.29(s,6H), 4.08-4.43(m,4H), 4.73-4.90(m,2H), 4.96-5.19(m,1H), 5.74-6.00(m,1H), 6.85(brs,2H), 7.10-7.16(m,4H), 7.38-7.66(m,16H), 7.94-8.05(m,2H), 8.92(brs,1H), 10.93-11.42(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 4. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 10

6
[ 110-17-8 ]
[ 123524-52-7 ]
2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester hemifumarate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	In tetrahydrofuran; ethyl acetate; at 25℃; for 0.833333h;	To a solution of 5.00 g (8.58 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 15 ml of ethyl acetate was added dropwise a solution of 997 mg (8.59 mmol) of fumaric acid in 24 ml of tetrahydrofuran at 25C over 35 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 15 minutes and then 78 ml of diisopropyl ether was added. The formed solid was collected by filtration and then washed with 5 ml of ethyl acetate and dried under reduced pressure at 45C for two hours to give 5.14 g (93%) of the title compound as a yellow powder. 1H-NMR spectrum (DMSO-d6, deltappm): 0.99(d;J=6Hz,3H), 1.18(d;J=6Hz,3H), 2.22-2.39(m,4H), 2.85-2.92(m,1H), 3.22-3.50(m,2H), 4.18(s,1H), 4.72-4.91(m,3H), 6.63(s,1H), 6.77(brs,2H), 7.13-7.41(m,10H), 7.55-7.66(m,2H), 8.03-8.12(m,2H), 8.83(brs,1H), 13.12(brs,1H) The powder X-ray diffraction pattern of this compound is shown in Figure 11. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 11

7
[ 75-75-2 ]
[ 123524-52-7 ]
Azelnidipine dimesylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	In ethyl acetate; at 25℃; for 1h;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise 1.04 ml (16.0 mmol) of methanesulfonic acid at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 20 ml of ethyl acetate and dried under reduced pressure at 40C for two hours to give 6.01 g (97%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.18(d;J=6Hz,3H), 2.28(s,3H), 2.38(s,6H), 4.03-4.42(m,4H), 4.73-4.89(m,2H), 4.96-5.18(m,1H), 5.73-6.01(m,1H), 6.85(brs,2H), 7.37-7.67(m,12H), 7.93-8.04(m,2H), 8.96(brs,1H), 11.01-11.42(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 2. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid. This compound can also be produced using tert-butyl methyl ether, methanol, ethanol or 2-propanol as a solvent.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 9

8
[ 75-75-2 ]
[ 123524-52-7 ]
Azelnidipine trimesylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	In ethyl acetate; at 25℃; for 1h;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise 1.71 ml (26.4 mmol) of methanesulfonic acid at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 20 ml of ethyl acetate and dried under reduced pressure at 40C for two hours to give 6.78 g (97%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.19(d;J=6Hz,3H), 2.28(s,3H), 2.40(s,9H), 4.02-4.42(m,4H), 4.75-4.88(m,2H), 4.98-5.18(m,1H), 5.73-6.10(m,1H), 6.84(brs,2H), 7.35-7.69(m,12H), 7.91-8.07(m,2H), 8.97(brs,1H), 11.01-11.45(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 3. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid. This compound can also be produced using toluene as a solvent.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 9

9
[ 123524-52-7 ]
[ 77-92-9 ]
[ 938439-89-5 ]

Yield	Reaction Conditions	Operation in experiment
79%	In acetone; at 25℃; for 1.16667h;	To a solution of 3.24 g (5.56 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 11.1 ml of acetone was added dropwise a solution of 1.11 g (5.83 mmol) of citric acid in 11.1 ml of acetone at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 40 minutes. The formed crude crystals were collected by filtration and then washed with 5 ml of acetone and dried under reduced pressure at 50C for two hours to give 3.42 g (79%) of the title compound as a yellow powder. 1H-NMR spectrum (DMSO-d6, deltappm): 0.99(d;J=6Hz,3H), 1.18(d;J=6Hz,3H), 2.27(s,3H), 2.30-2.42(m,1H), 2.64(d;J=15Hz,2H), 2.75(d;J=15Hz,2H), 2.86-2.97(m,1H), 3.28-3.40(m,1H), 3.49-3.58(m,1H), 4.21(s,1H), 4.72-4.91(m,3H), 6.75(brs,2H), 7.12-7.41(m,10H), 7.54-7.67(m,2H), 8.02-8.12(m,2H), 8.80(brs,1H), 12.34(brs,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 5. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 9

10
[ 123524-52-7 ]
Azelnidipine dihydrobromide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With hydrogen bromide; In methanol; water; at 25℃; for 1h;	To a solution of 2.91 g (5.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 12 ml of methanol was added dropwise 1.27 ml (11.0 mmol) of 47 wt% hydrobromic acid at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 12 ml of methanol and dried under reduced pressure at 50C for two hours to give 2.90 g (78%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.19(d;J=6Hz,3H), 2.29(s,3H), 4.01-4.38(m,4H), 4.74-4.92(m,2H), 4.96-5.23(m,1H), 5.78-6.11(m,1H), 6.85(brs,2H), 7.37-7.77(m,12H), 7.94-8.09(m,2H), 8.98(brs,1H), 11.17-11.77(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 1. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid. This compound can also be produced using tert-butyl methyl ether, acetone, ethyl acetate, ethanol, 1-propanol or 2-propanol as a solvent. The solvent used for producing this compound is preferably acetone, ethyl acetate, methanol or ethanol, more preferably acetone or methanol, and most preferably methanol.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 8

11
[ 123524-52-7 ]
Azelnidipine dihydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	With hydrogenchloride; In chloroform; at 25℃; for 0.0833333h;Product distribution / selectivity;	The title compound was produced according to the method described in Example 1 of JP 3-31715A (U.S. Patent No. 4,772,596). A solution of 2.91 g (5.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 66.7 ml of chloroform was bubbled with hydrochloric acid gas with stirring at 25C for five minutes. The reaction solution was concentrated under reduced pressure, and the resulting solid was dried under reduced pressure at 50C for two hours to give 3.65 g (quant.) of the title compound as a pale yellow solid. The 1H-NMR spectrum of this compound was the same as that of the compound of Comparative Example 1. The powder X-ray diffraction pattern of this compound is shown in Figure 9. This compound obtained by the gas method did not have a specific peak in the X-ray diffraction pattern and was an amorphous solid.
92%	With hydrogenchloride; In water; ethyl acetate; at 25℃; for 1h;Product distribution / selectivity;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise 1.49 ml (17.6 mmol) of 36 wt% hydrochloric acid at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 10 ml of ethyl acetate and dried under reduced pressure at 50C for one hour to give 5.26 g (92%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 0.99(d;J=6Hz,3H), 1.19(dd;J=6Hz,3Hz,3H), 2.29(s,3H), 3.90-4.28(m,4H), 4.70-5.32(m,3H), 5.68-6.03(m,1H), 6.93(brs,2H), 7.32-7.77(m,12H), 7.91-8.06(m,2H), 9.21-9.38(m,1H), 12.58-12.91(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 8. This compound obtained by the aqueous solution method had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 10-11
[2]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 10

12
[ 123524-52-7 ]
2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester monosulfate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
92%	With sulfuric acid; In acetone; at 25℃; for 2.83333h;	To a solution of 6.99 g (12.0 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 24 ml of acetone was added dropwise 0.70 ml (12.6 mmol) of 96% sulfuric acid at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 20 minutes. The formed yellow viscous solid was left to stand for two hours. Then, the solidified solid was washed with 30 ml of acetone and dried under reduced pressure at 45C for two hours to give 7.55 g (92%) of the title compound as a yellowish white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.18(d;J=6Hz,3H), 2.28(s,3H), 4.00-4.43(m,4H), 4.72-4.90(m,2H), 4.96-5.18(m,1H), 5.64-6.02(m,1H), 6.85(brs,2H), 7.33-7.70(m,12H), 7.92-8.08(m,2H), 8.93(brs,1H), 10.93-11.41(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 10. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 11

13
[ 120-18-3 ]
[ 123524-52-7 ]
Azelnidipine napsylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
97%	In ethyl acetate; at 2 - 25℃; for 97h;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise a solution of 5.97 g (26.4 mmol) of 2-naphthalenesulfonic acid monohydrate in 120 ml of ethyl acetate at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The reaction solution was allowed to stand at 2C for four days to precipitate the solid. The precipitated crude solid was collected by filtration and then washed with 100 ml of ethyl acetate and dried under reduced pressure at 45C for three hours to give 7.72 g (97%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.18(dd;J=6Hz,2Hz,3H), 2.28(s,3H), 4.06-4.42(m,4H), 4.74-4.90(m,2H), 4.96-5.18(m,1H), 5.73-6.00(m,1H), 6.84(brs,2H), 7.37-7.57(m,15H), 7.60-7.66(m,1H), 7.70-7.76(m,2H), 7.85-8.04(m,8H), 8.14-8.18(m,2H), 8.92(brs,1H), 10.88-11.37(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 7. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 10

14
[ 123524-52-7 ]
[ 98-11-3 ]
Azelnidipine dibenzenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
99%	In ethyl acetate; at 25℃; for 1h;	To a solution of 4.66 g (8.00 mmol) of 2-amino-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid 3-(1-diphenylmethylazetidin-3-yl) ester 5-isopropyl ester in 32 ml of ethyl acetate was added dropwise a solution of 4.23 g (24.0 mmol) of benzenesulfonic acid monohydrate in 15 ml of ethyl acetate at 25C over 30 minutes. After completion of the dropwise addition, the reaction solution was further stirred for 30 minutes. The formed crude crystals were collected by filtration and then washed with 20 ml of ethyl acetate and dried under reduced pressure at 40C for two hours to give 7.13 g (99%) of the title compound as a white powder. 1H-NMR spectrum (DMSO-d6, deltappm): 1.00(d;J=6Hz,3H), 1.19(dd;J=6Hz,2Hz,3H), 2.28(s,3H), 3.98-4.44(m,4H), 4.72-4.96(m,2H), 4.94-5.18(m,1H), 5.72-6.00(m,1H), 6.84(brs,2H), 7.26-7.67(m,22H), 7.93-8.03(m,2H), 8.92(brs,1H), 10.88-11.38(m,1H). The powder X-ray diffraction pattern of this compound is shown in Figure 6. This compound had specific peaks in the X-ray diffraction pattern and was a crystalline solid.

Reference： [1]Patent: EP1961749,2008,A1 .Location in patent: Page/Page column 9-10

15
[ 110-16-7 ]
[ 123524-52-7 ]
azelnidipine-maleic acid complex [ No CAS ]

Reference： [1]CrystEngComm,2013,vol. 15,p. 3885 - 3891

16
[ 123524-52-7 ]
[ 918659-10-6 ]

Reference： [1]Asian Journal of Chemistry,2014,vol. 26,p. 4675 - 4678

17
[ 14205-46-0 ]
C₂₆H₂₃N₃O₅ [ No CAS ]
[ 123524-52-7 ]

Yield	Reaction Conditions	Operation in experiment
89%	With sodium methylate; In ethanol; for 6h;Reflux;	The reaction bottle was charged with 250 g of compound 3, 85 g of compound 4., 2.5 L of absolute ethanol, 50 g of sodium methoxide, and heating to reflux The reaction for 6 hours, after the reaction is finished, the solvent was evaporated under reduced pressure, the reaction bottle was charged with 2 L of ethyl acetate and 2 L of n-hexane, re-heating After dissolution, slowly cooling to 20 -30c to crystallize for 2 h, filtered, drying to obtain a crude product of azelnidipine and 278 g, 78% yield, 96% purity.Refined A crude solution of 230 g of a bentonide was added to a mixed solution of 1.6 L of n-hexane and ethyl acetate (V: V = 1: 1). The temperature was gradually raised to dissolve the material. 11.5 g of activated charcoal was added and stirred for 0.5 h. And then slowly cooled to 0 ~ 10 C, filter cake, filter cake with 230ml ethyl acetate and n-hexane (V: V = 1: 1) leaching, drying 204.7g after the abundance of fine, Rate of 89%, purity of 99%

Reference： [1]Patent: CN105461691,2016,A .Location in patent: Paragraph 0017-0018

18
[ 99-61-6 ]
[ 123524-52-7 ]

Reference： [1]Patent: CN105461691,2016,A

19
[ 5468-46-2 ]
[ 123524-52-7 ]

Reference： [1]Patent: CN105461691,2016,A

20
C₁₀H₈N₂O₅ [ No CAS ]
[ 123524-52-7 ]

Reference： [1]Patent: CN105461691,2016,A

21
[ 123524-52-7 ]
aminoazelnidipine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With palladium 10% on activated carbon; hydrogen; In ethyl acetate;	General procedure: <strong>[123524-52-7]Azelnidipine</strong> (5.9mg, 10.1mumol) or nimodipine (8.9mg, 21.3mumol) were dissolved in ethyl acetate (5mL), and nifedipine (14.2mg, 41.0mumol) was dissolved in methanol (5mL); these compounds were mixed with 10% activated Pd/C (2.0mg) and stirred for 5 min-31h in a hydrogen atmosphere. After we confirmed that these compounds were completely reduced via TLC, the mixture was filtered through a pad of Celite to remove the catalyst and dried at 37C under a nitrogen gas stream. The formed amine was dried under reduced pressure. 1H NMR analysis was performed in CDCl3 with a JEOL JNM ECA400 (400MHz) spectrometer to determine the structure of the obtained amine.

Reference： [1]Archives of Biochemistry and Biophysics,2018,vol. 659,p. 85 - 92

22
[ 123524-52-7 ]
C₃₃H₃₆N₄O₈ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Add 10.0 g (17.2 mmol) to a 500 ml three-necked bottleAdipine, 100ml dichloromethane, dissolved,Cool down to -10 C.3.0 g (17.4 mmol) of m-chloroperoxybenzoic acid (dissolved in 50 ml of dichloromethane),Drop into the reaction system,The dropping process is maintained at -10 C,After about 30 minutes,After the addition was completed at -10 C for 10 min,The TLC monitors the reaction completely and moves to room temperature.Add 200 ml of a saturated aqueous solution of sodium hydrogen sulfite and stir for 20 min.Layering the dichloromethane phase,Wash twice with 200 ml of saturated sodium bicarbonate, retain the organic phase,The dichloromethane solvent was distilled off under reduced pressure at 30 to 35 C.A viscous oil was obtained.The above viscous oil,The sample was loaded into a column containing 200 g of chromatography silica gel.In dichloromethane:Methanol = 20:1 is the eluent,Collecting parts with UV absorption,concentrate,Crystallization, filtration,Dry at 50 C to give a white solid.HPLC purity:99.81%,The yield was 89.6%.The obtained product was completely identical to that of Example 1 by infrared spectrum comparison.

Reference： [1]Patent: CN108892660,2018,A .Location in patent: Paragraph 0012; 0018; 0023; 0024

23
[ CAS Unavailable ]
[ 123524-52-7 ]

Yield	Reaction Conditions	Operation in experiment
93.94%	In cyclohexane for 1h; Reflux;	1.2; 2.2; 3.2 Step 2, Preparation of α-Azeldipine Add 50 g of the obtained azeldipine ethyl acetate adduct into 1000 ml of cyclohexane, heat under reflux for 1.0 hours, take out, azeotropically distill about 100 ml of the solvent under reduced pressure, filter, and vacuum dry to obtain 40.8 g of yellow powder with a yield of 93.94% , the purity is 99.5752%, and its crystal form is determined as α crystal form by DSC (see Figure 4) and XRD (see Figure 5).

Reference： [1]Current Patent Assignee: CHENGDU UNIVERSITY - CN113956237, 2022, A Location in patent: Paragraph 0033; 0037-0039; 0042-0044; 0047-0048

24
[ 141-78-6 ]
[ 123524-52-7 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
81.3 g	Reflux;	1.1; 2.1; 3.1 Step 1, the preparation of azeldipine ethyl acetate adduct 100 g of azeldipine crude product was added to 400 ml of ethyl acetate (EA), heated to reflux until dissolved and slowly cooled to 0 ° C to start crystallization, continued to cool to -20 ° C and incubated for 10 hours, filtered to obtain a sandy yellow-white solid, and dried at room temperature 81.3 g of azeldipine ethyl acetate adduct was obtained.The yield was 70.62%, and the purity was 99.4753%.Detected by TG (see Figure 3), ethyl acetate accounted for about 5.12%.The content of ethyl acetate was 5.61% by gas phase measurement.

Reference： [1]Current Patent Assignee: CHENGDU UNIVERSITY - CN113956237, 2022, A Location in patent: Paragraph 0033-0036; 0039-0041; 0044-0046

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[ CAS No. 123524-52-7 ] {[proInfo.proName]}

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Application In Synthesis of [ 123524-52-7 ]

[ 123524-52-7 ] Synthesis Path-Upstream 1~5

[ 123524-52-7 ] Synthesis Path-Downstream 1~24

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry