[ CAS No. 136725-50-3 ] {[proInfo.proName]}

Name: 136725-50-3|3-Methoxypyrrolidine hydrochloride|97%
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Quality Control of [ 136725-50-3 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 136725-50-3 ]

CAS No. :	136725-50-3	MDL No. :	MFCD09261403
Formula :	C₅H₁₂ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQMYKVUSWPIFEQ-UHFFFAOYSA-N
M.W :	137.61	Pubchem ID :	22017630
Synonyms :

Calculated chemistry of [ 136725-50-3 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.8
TPSA :	21.26 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	12.6 mg/ml ; 0.0919 mol/l
Class :	Very soluble
Log S (Ali) :	-0.67
Solubility :	29.3 mg/ml ; 0.213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	19.0 mg/ml ; 0.138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Safety of [ 136725-50-3 ]

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 [ 136725-50-3 ]

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

Upstream synthesis route of [ 136725-50-3 ]
Downstream synthetic route of [ 136725-50-3 ]

[ 136725-50-3 ] Synthesis Path-Upstream 1~1

1
[ 146257-03-6 ]
[ 136725-50-3 ]

Reference： [1] Patent: US2007/78147, 2007, A1, . Location in patent: Page/Page column 77
[2] Patent: WO2007/56582, 2007, A1, . Location in patent: Page/Page column 87-88

[ 136725-50-3 ] Synthesis Path-Downstream 1~20

1
[ 136725-50-3 ]
[ 955919-48-9 ]
[ 955919-07-0 ]

Yield	Reaction Conditions	Operation in experiment
41%	With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butylphosphonium tetrafluoroborate; In toluene; at 150℃; for 0.0833333h;Microwave irradiation;	Example 68 5) 3-ethyl-6-{1-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1H-pyrazol-5-yl}-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridine 6-[1-(4-bromophenyl)-1H-pyrazol-5-yl]-3-ethyl-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridine (25 mg, 0.055 mmol, prepared as described above in Example 67), <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (6.8 mg, 0.050 mmol), toluene (0.8 mL), tris(dibenzylideneacetone)dipalladium(0) (2 mg, 0.003 mmol), tri-tert-butylphosphonium tetrafluoroborate (1.6 mg, 0.0055 mmol) and sodium tert-butoxide (10.6 mg, 0.110 mmol) were added to a 10 mL microwave tube, and the resulting mixture was subject to microwave irradiation at 150 C. for 5 minutes. The product was purified on a SFC Minigram instrument using 15% methanol modifier on a pyridine column (10×250 mm) at 120 bar pressure and a flow rate of 9.9 mL/min to afford 9.7 mg (41%) of 3-ethyl-6-{1-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1H-pyrazol-5-yl}-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridine as a yellow solid. 1H NMR (CDCl3) delta 1.4 (t, 3H); 1.7 (d, 2H); 2.1-2.4 (m, 4H); 2.9 (q, 2H); 3.3-3.6 (m, 6H); 3.4 (s, 3H); 3.9-4.1 (m, 3H); 4.6 (m, 1H); 6.5 (d, 2H); 6.8 (s, 1H); 7.2 (m, 3H); 7.7 (s, 1H); 7.9 (d, 1H), LC/MS (EI) tR 473.2 (Method E), m/z 5.04 (M++1).

Reference： [1]Patent: US2007/254913,2007,A1 .Location in patent: Page/Page column 65

2
[ 677305-86-1 ]
[ 136725-50-3 ]
[ 932704-05-7 ]

Yield	Reaction Conditions	Operation in experiment
84%	With caesium carbonate;palladium diacetate; XPhos; In tetrahydrofuran; for 67h;Heating / reflux;Product distribution / selectivity;	Procedure L Procedure L provides a method for the coupling between brominated aminoquinuclidinecarboxamides and cyclic amines to form aniline derivatives. A mixture of <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (6.27 mmol), N-[(3S)-1-azabicyclo[2.2.2]oct-3-yl]-6-bromo-1,2-benzisothiazole-3-carboxamide (4.42 mmol), 2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl (0.845 mmol), palladium acetate (0.363 mmol), and cesium carbonate (9.97 mmol) was evacuated and back-filled with an atmosphere of argon. Tetrahydrofuran (60 mL) was added and the reaction was heated at reflux for 67 h. The reaction mixture was allowed to cool to rt and was filtered through Celite (MeOH) and concentrated. The residue was partitioned between 9/1 dichloromethane/methanol (100 mL) and sat sodium bicarbonate (40 mL) and the layers were separated. The aq layer was extracted with 9/1 dichloromethane/methanol (3×50 mL) and the combined organic layers were washed with brine and dried (sodium sulfate). The residue was purified by chromatography (70/30/1 ethyl acetate/methanol/ammonium hydroxide) to give the free base (84%) as a yellow foam. The mono-hydrochloride salt was prepared from methanolic hydrogen chloride [acetyl chloride (0.95 eq) in methanol (5 mL)] and was recrystallized from methanol/ethyl acetate. The following compound was prepared using this procedure: 49) N-[(3S)-1-Azabicyclo[2.2.2]oct-3-yl]-6-(3-methoxypyrrolidin-1-yl)-1,2-benzisothiazole-3-carboxamide hydrochloride. 1H NMR (CD3OD) delta 8.48 (d, J=9.1, 1H), 7.02 (d, J=1.9, 1H), 6.91 (dd, J=9.2, 2.1, 1H), 4.52-4.48 (m, 1H), 4.20-4.17 (m, 1H), 3.87-3.78 (m, 1H), 3.58 (dd, J=11.0, 4.7, 1H), 3.50-3.42 (m, 3H), 3.38 (s, 3H), 3.36-3.34 (m, 3H), 2.40-2.37 (m, 1H), 2.26-2.08 (m, 3H), 1.95-1.87 (m, 1H); LC/MS (EI) tR 3.47, m/z 387 (M++1).

Reference： [1]Patent: US2007/78147,2007,A1 .Location in patent: Page/Page column 85-86

3
[ 146257-03-6 ]
[ 136725-50-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water; In tetrahydrofuran; for 1h;	Procedure 32 Procedure 32 provides a method for the preparation of 3-alkoxypyrrolidines from N-Boc-3-hydroxypyrrolidine. 1-Boc-3-hydroxypyrrolidine (16.1 mmol) was added in portions to a suspension of sodium hydride (22.0 mmol) in tetrahydrofuran (40 mL) at 0 C. The reaction mixture was diluted with tetrahydrofuran (60 mL) and allowed to warm to rt. Methyl iodide (21.0 mmol) was added to the cloudy suspension after 1 h and the reaction mixture was maintained at rt for 6 h. The reaction mixture was concentrated and redissolved in ethyl acetate (100 mL). The extract was washed with saturated ammonium chloride (20 mL), water (20 mL), and brine (20 mL) and was dried (sodium sulfate). The residue was purified by chromatography (1/4 ethyl acetate/hexane) to give the ether. The N-Boc product was dissolved in tetrahydrofuran (30 mL) and 6 N hydrochloric acid (20 mL) was added. The resultant mixture was stirred for 1 h and was concentrated to give an oil. Toluene (10 mL) and ethanol (10 mL) were added and the mixture was concentrated to give 1.79 g of brownish, very hygroscopic solid. The solid was suspended in ethyl acetate and stirred vigorously for 12 h. The solids were quickly collected by filtration and dried under high vacuum to give the product (81%) as a colorless solid.
	With hydrogenchloride; water; In tetrahydrofuran; for 1h;	Example 18 Example 18 provides a method for the preparation of 3-alkoxypyrrolidines from N-Boc-3-hydroxypyrrolidine. 1-Boc-3-hydroxypyrrolidine (16.1 mmol) was added in portions to a suspension of sodium hydride (22.0 mmol) in tetrahydrofuran (40 mL) at 0 C. The reaction mixture was diluted with tetrahydrofuran (60 mL) and allowed to warm to rt. Methyl iodide (21.0 mmol) was added to the cloudy suspension after 1 h and the reaction mixture was maintained at rt for 6 h. The reaction mixture was concentrated and re-dissolved in ethyl acetate (100 mL). The extract was washed with saturated ammonium chloride (20 mL), water (20 mL), and brine (20 mL) and was dried (sodium sulfate). The residue was purified by chromatography (1/4 ethyl acetate/hexane) to give the ether. The iV-Boc product was dissolved in tetrahydrofuran (30 mL) and 6 N hydrochloric acid (20 mL) was added. The resultant mixture was stirred for 1 h and was concentrated to give an oil. Toluene (10 mL) and ethanol (10 mL) were added and the mixture was concentrated to give 1.79 g of brownish, very hygroscopic solid. The solid was suspended in ethyl acetate and stirred vigorously for 12 h. The solids were quickly collected by' filtration and dried under high vacuum to give the product (81%) as a colorless solid. An alternative procedure used for the removal of the N-Boc groups entails exposure to trifluoroacetic acid for 4 h. followed by concentration of the reaction mixture. This procedure may be useful for the production of the amine as a free base.The following amine was prepared using this procedure:3-Methoxypyrrolidine hydrochloride.

Reference： [1]Patent: US2007/78147,2007,A1 .Location in patent: Page/Page column 77
[2]Patent: WO2007/56582,2007,A1 .Location in patent: Page/Page column 87-88

4
[ 136725-50-3 ]
[ 62848-20-8 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium carbonate; In water;	The free base was obtained by neutralization of the salt residue with saturated sodium carbonate (5 mL), extraction with 9/1 dichloromethane/methanol (3 x 20 mL), drying (potassium carbonate), and concentration, followed by capturing the amine on a SCX column and eulting with 2M ammonia in methanol:3-Methoxypyrrolidine.

Reference： [1]Patent: WO2007/56582,2007,A1 .Location in patent: Page/Page column 88

5
[ 136725-50-3 ]
[ 1227934-69-1 ]
[ 1227934-71-5 ]
[ 1227934-96-4 ]

Yield	Reaction Conditions	Operation in experiment
		2-(3-methoxypyrrolidin-1-yl)-4-trifluoromethyloxazole-5-carboxylic Acid (A-29) Intermediate A-29 was prepared by the general procedure for intermediate A-4, by using A-2 and 3-methoxypyrrolidine hydrochloride as starting materials with N,N-diisopropylethylamine. MS (M+1): 281.

Reference： [1]Patent: US2011/224137,2011,A1

6
[ 136725-50-3 ]
[ 122-85-0 ]
C₁₄H₂₀N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 4h;	A mixture of 4-acetamidobenzaldehyde (200mg), piperidine (0.121 mL), NaBH(OAc)3 (636mg) and DIPEA (0.617ml) in DCM (4ml) was stirred at RT for 4h. DCM and sat. NaHCO3 were added. The phases were separated, the org. layer was dried (Na2SO4), filtered off and evaporated to dryness to afford 267 mg of white solid. LC-MS (B): tR = 0.45 min; [M+H]+: 233.24.

Reference： [1]Patent: WO2013/114332,2013,A1 .Location in patent: Page/Page column 124; 125

7
[ 136725-50-3 ]
methyl 2-[bis(tert-butoxycarbonyl)amino]-6-formylfuro[3,2-b]pyridine-3-carboxylate [ No CAS ]
methyl 2-[bis(tert-butoxycarbonyl)amino]-6-[(3-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridine-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium triacetoxyborohydride resin; In dichloromethane; at 20 - 30℃; for 16h;	Step 1. Methyl 2-[bis(tert-butoxycarbonyl)amino]-6-[(3-methoxypyrrolidin-1-yl)methyl]furo[3,2-b]pyridine-3-carboxylate To a mixture of methyl 2-[bis(tert-butoxycarbonyl)amino]-6-formylfuro[3,2-b]pyridine-3-carboxylate (150 mg, 0.36 mmol) (prepared in Example 100, step 2) and 3-methoxypyrrolidine HCl (56 mg, 0.4 mmol) in DCM (1.9 mL) was added resin of sodium triacetoxyborohydride (290 mg, 0.66 mmol). The resulting mixture was stirred at room temperature for 16 h. The mixture was filtered and concentrated under reduced pressure. The crude product was used in the next step without further purification. LCMS calc. for C25H36N3O8 (M+H)+: m/z=506.2. Found: 506.2.

Reference： [1]Patent: US2015/57265,2015,A1 .Location in patent: Paragraph 1320; 1321

8
[ 136725-50-3 ]
[4-(6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl](6-fluoropyridin-3-yl)methanone [ No CAS ]
[4-(6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl][6-(3-methoxypyrrolidin-1-yl)pyridin-3-yl]methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 180℃; for 0.75h;Microwave irradiation;	70 mg (0.20 mmol) of the compound from Example 1OA and 54 mg of <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (0.40 mmol) were dissolved in 0.8 ml of N-methyl2-pyrrolidone and 0.2 ml of N,N-diisopropylethylamine (0.98 mmol), and the mixture was stirred in the microwave at 180 C. for 45 mm. The mixture was then diluted with methanol and purified by preparative HPLC [Method 9]. This gave 63 mg (73% of theory) of the title compound. LC-MS [Method 1]: R=0.44 mm; MS (ESIpos):m1z439 (M+H) ?H-NMR (400 MHz, DMSO-d5): oe [ppm]=0.98-1. 12 (m, 1H), 1.31-1.60 (m, 1H), 1.75-1.90 (m, 1H), 1.96-2.17 (m, 1H), 2.61-2.82 (m, 6H), 2.84-3.03 (m, 2H), 3.27 (s, 2H), 3.34-3.43 (m, 1H), 3.51 (d, 3H), 3.67 (s, 2H), 3.93-4.32 (m, 3H), 6.46 (d, 1H), 6.91 (d, 2H), 7.02-7.11 (m, 1H), 7.47-7.61 (m, 1H), 8.17 (d, 1H).

Reference： [1]Patent: US2016/304491,2016,A1 .Location in patent: Paragraph 0539-0542

9
[ 136725-50-3 ]
(6-fluoropyridin-3-yl) [4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methanone [ No CAS ]
[4-(6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl][6-(3-methoxypyrrolidin-1-yl)pyridin-3-yl]methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 180℃; for 0.75h;Microwave irradiation;	80 mg (0.20 mmol) of the compound from Example 1 la and 68 mg of <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (0.49 mmol) were dissolved in 0.8 ml of N-methyl2-pyrrolidone and 0.2 ml of N,N-diisopropylethylamine (1.18 mmol, 6.0 eq.), and the mixture was stirred in the microwave at 180 C. for 45 mm. The mixture was then diluted with methanol and purified by preparative HPLC [Method 9]. This gave 67 mg (75% of theory) of the title compound. LC-MS [Method 1]: R=0.45 mm; MS (ESIpos):m1z451 (M+H)?H-NMR (400 MHz, DMSO-d5): oe [ppm]=1.35-1. 61 (m, 2H), 1.74-1.90 (m, 2H), 1.96-2.12 (m, 2H), 2.61-2.70 (m, 1H), 2.74 (s, 4H), 2.83-3.02 (m, 2H), 3.27 (s, 3H), 3.33-3.44 (m, 1H), 3.51 (d, 3H), 3.63 (s, 2H), 3.69 (s, 3H),3.93-4.34 (m, 3H), 6.35-6.53 (m, 1H), 6.64 (s, 2H), 6.88-7.00 (m, 1H), 7.49-7.62 (m, 1H), 8.01-8.27 (m, 1H).

Reference： [1]Patent: US2016/304491,2016,A1 .Location in patent: Paragraph 0543-0546

10
[ 136725-50-3 ]
(6-fluoropyridin-3-yl)[(3R)-3-methyl-1,4'-bipiperidin-1'-yl]methanone [ No CAS ]
[6-(3-methoxypyrrolidin-1-yl)pyridin-3-yl][(3R)-3-methyl-1,4'-bipiperidin-1'-yl]methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
54%	With N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 180℃; for 0.5h;Microwave irradiation;	Example 13 [6-(3-Methoxypyrrolidin-1-yl)pyridin-3-yl][(3R)-3-methyl-1,4?-bipiperidin-1?-yl]methanone (0431) (0432) In a microwave, a mixture of 100 mg (0.38 mmol) of the compound from Example 9A, 90 mg (0.66 mmol) of <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> and 0.29 ml (1.64 mmol) of N,N-diisopropylethylamine in 1.0 ml of N-methyl-2-pyrrolidone was heated at 180 C. for 30 min After cooling to room temperature, the reaction mixture was diluted with water and extracted twice with ethyl acetate. The combined organic phases were washed with saturated sodium chloride solution, dried over magnesium sulphate, filtered and concentrated. The residue was purified by preparative HPLC [Method 13], giving 70.0 mg (54% of theory) of the title compound. (0433) LC-MS [Method 8]: Rt=2.34 min; MS (ESIpos): m/z=387 (M+H)+ (0434) 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=0.73-0.90 (m, 4H), 1.29-1.86 (m, 9H), 1.97-2.13 (m, 3H), 2.70-3.02 (m, 4H), 3.26 (s, 3H), 3.36-3.42 (m, 1H), 3.46-3.57 (m, 3H), 3.72-4.46 (m, 2H), 6.45 (d, 1H), 7.54 (dd, 1H), 8.15 (d, 1H).

Reference： [1]Patent: US2016/304492,2016,A1 .Location in patent: Paragraph 0431; 0432; 0433; 0434

11
[ 136725-50-3 ]
3-methoxypyrrolidine-1-sulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With SULFAMIDE; triethylamine; In 1,4-dioxane; for 16h;Reflux;	A solution of <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> ([136725-50-3], 136 mg, 0.98 mmol) in dioxane (2 mL) was treated with triethylamine (0.2 mL, 1.4 mmol) and sulfamide (7803-58-9, 130 mg, 1.3 mmol), and the mixture was refluxed for 16 hours. The mixture was then cooled to RT, and the residue was purified by column chromatography eluted with DCM/MeOH (9/1) to give the titled compound.

Reference： [1]Patent: WO2017/60874,2017,A1 .Location in patent: Paragraph 00712

12
[ 136725-50-3 ]
[ 540-51-2 ]
[ 1353970-68-9 ]

Yield	Reaction Conditions	Operation in experiment
94.8%	With potassium carbonate In acetonitrile at 80℃; for 3h;	136.A Step A: 2-(3-methoxypyrrolidin-1-yl)ethanol: To a solution of 3-methoxypyrrolidine (450 mg, 3.27 mmol, HC1) and 2-bromoethanol (408 mg, 3.27 mmol) in CH3CN (10 mL) was added K2CO3 (1.36 g, 9.81 mmol). The mixture was stirred at 80 °C for 3 hours. The solid was filtered and the filtrate was evaporated to give 2-(3-methoxypyrrolidin-l-yl)ethanol (450 mg, 3.10 mmol, 94.8 % yield) as a colorless oil.

Reference： [1]Current Patent Assignee: PFIZER INC - WO2017/201161, 2017, A1 Location in patent: Paragraph 0545

13
[ 136725-50-3 ]
[ 32315-10-9 ]
tert-butyl methyl(2-(((2-oxo-2-((2’-oxo-1,1',2’,3-tetrahydrospiro[indene-2,3’-pyrrolo[2,3-b]pyridin]-5-yl)amino)ethyl)amino)methyl)benzyl)carbamate [ No CAS ]
tert-butyl N-[[2-[[(3-methoxypyrrolidine-1-carbonyl)-[2-oxo-2-[(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,2’-indane]-5’-yl)amino]ethyl]amino]methyl]phenyl]methyl]-N-methyl-carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
35%		To a solution of Intermediate V (80 mg, 0.15 mmol) in tetrahydrofuran (2 mL) was added triethylamine (44 mg, 0.44 mmol) and triphosgene (43 mg, 0.14 mmol) at 00C. The reaction mixture was stirred at 26C for 1 h. 3-Methoxypyrrolidine (22 mg, 0.16 mmol, HCI salt) was added into the mixture and the reaction mixture was stirred at 26C for 1 h. The reactionmixture was quenched by water (10 mL) and extracted with ethyl acetate (3 x 20 mL). The combined organic phases were washed with brine (3 x 20 mL) and dried over anhydrous sodium sulfate. After filtration and concentration, the residue was purified by prep-HPLC (column: Phenomenex Synergi 018 150x25mm, 10pm; mobile phase: [water (0.1%TFA)- acetonitrile]; B%: 42%-72%, ii mm). After lyophilisation, 32.lb (35 mg, 0.052 mmol, 35%yield) was obtained as colourless oil. LC-MS: rt 0.810 mm, (669 [M+H]).

Reference： [1]Patent: WO2018/211275,2018,A1 .Location in patent: Page/Page column 249; 250

14
[ 136725-50-3 ]
2-[5-bromo-1-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]methyl}-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ No CAS ]
5-(4-chlorophenyl)-2-({1-(2-chlorophenyl)-5-[3-methoxypyrrolidin-1-yl]-1H-1,2,4-triazol-3-yl}methyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 150℃; for 8h;Microwave irradiation;	A solution of 2- { [5-bromo- 1 -(2-chlorophenyl)- 1 H-i ,2,4-triazol-3 -yl]methyl} -5-(4-chlorophenyl)-4- [(2S)-3 ,3,3 -trifluoro-2-hydroxypropyl] -2,4-dihydro-3H- 1 ,2,4-triazol-3 -one (Example 5A, 150mg, 259 jimol) in acetonitrile (1.5 ml) was treated with N,N-diisopropylethylamine (95 jil, 540 jimol) and <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (1:1) (357 mg, 2.59 mmol). The resulting mixturewas heated for 8 h at i50C under microwave irradiation and diluted with water. The resulting solution was purified by preparative HPLC (Method 5) affording 91.0 mg (59% of th.) of the title compound as a mixture of diastereomers.LC-MS (Method 2): R = 1.06 mm; MS (ESIpos): mlz = 598.3 [M-H]1H-NMR (400 MHz, DMSO-d6) [ppm]: 7.87-7.35 (m, 8H), 6.88 (d, 1H), 4.97-4.75 (m, 2H), 4.29(br ddd, 1H), 4.07-3.76 (m, 3H), 3.24-2.94 (m, 7H), 1.98-1.72 (m, 2H).

Reference： [1]Patent: WO2019/81299,2019,A1 .Location in patent: Page/Page column 114; 115

15
[ 136725-50-3 ]
6-(4,6-difluoro-2-pyridyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
6-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
6-[4-fluoro-6-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
34 mg; 5.4 mg	With potassium carbonate; In N,N-dimethyl acetamide; at 110℃; for 12h;	To a solution of 6-(4,6-difluoro-2-pyridyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H- pyrido[4,3-d]pyrimidine (one product of step 7 in Example 1 , 80 mg, 0.23 mmol) and <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (96 mg, 0.70 mmol) in DMA (1 mL) was added K2CO3(97 mg, 0.70 mmol). The mixture was heated at 110 C with stirring for 12 hrs and then cooled to rt. The mixture was concentrated in vacuo and the residue was partitioned between DCM (10 mL) and H20 (5 mL). The organic layer was concentrated in vacuo and the residue was purified by prep-HPLC to give 6-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (34.0 mg) as a white solid and 6-[4-fluoro-6-(3- methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (5.4 mg) as a white solid.Example 20: 6-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin- 2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine, 1H NMR(400 MHz, CDC13) delta ppm: 9.05 (d, 2H), 8.83 (s, 1H), 7.44 (t, 1H), 5.81 - 5.65 (m, 1H), 5.55 (s, 1H), 5.49 (s, 1H), 4.48 - 4.34 (m, 1H), 4.12 (d, 1H), 3.57 - 3.37 (m, 9H), 3.35 - 3.17 (m, 2H), 2.27 - 2.04 (m, 2H), 1.57 (d, 3H). MS obsd. (ESI+) [(M+H)+]: 422.Example 21 : 6-[4-fluoro-6-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-pyrimidin- 2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine, 1H NMR(400 MHz, CDC13) delta ppm: 8.96 (d, 2H), 8.72 (s, 1H), 7.35 (t, 1H), 5.73 - 5.59 (m, 2H), 5.40 (d, 1H), 4.37 (dd, 1H), 4.07 - 3.94 (m, 1H), 3.57 - 3.35 (m, 5H), 3.34 - 3.28 (m, 3H), 3.24 - 3.09 (m, 2H), 2.16 - 1.91 (m, 2H), 1.49 (d, 3H) . MS obsd. (ESI+) [(M+H)+]: 422.

Reference： [1]Patent: WO2018/1952,2018,A1 .Location in patent: Page/Page column 52; 53

16
[ 136725-50-3 ]
6-(2,6-difluoro-4-pyridyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
6-[2-fluoro-6-(3-methoxypyrrolidin-1-yl)-4-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
30 mg	With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 110℃; for 15h;	A mixture of 6-(2,6-difluoro-4-pyridyl)-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (one product of step 7 in Example 1 , 170 mg, 0.5 mmol), K2CO3(207 mg, 1.5 mmol) and <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (137 mg, 1.0 mmol) in NMP (5 mL) was heated at 110C with stirring for 15 hrs. The resulting mixture was poured into water (20 mL) and extracted with DCM (50 mL) twice. The combined organic layer was washed with brine, dried over anhydrous Na2S04and concentrated in vacuo. The residue was purified by prep-HPLC to give 6-[2-fluoro-6-(3-methoxypyrrolidin-1-yl)-4-pyridyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (30 mg) as a white powder. 1H NMR (400 MHz, Methanol-^) delta ppm: 9.05 (d, 2H), 8.90 (s, 1H), 7.62-7.70 (m, 1H), 5.89-5.97 (m, 1H), 5.67-5.75 (m, 1H), 5.33-5.43 (m, 1H), 4.12 (m, 2H), 3.42-3.64 (m, 5H), 3.39 (d, 3H), 3.14-3.28 (m, 2H), 2.04-2.21 (m, 2H), 1.61 (dd, 3H). MS obsd. (ESI+) [(M+H)+]: 422.

Reference： [1]Patent: WO2018/1952,2018,A1 .Location in patent: Page/Page column 131; 132

17
[ 136725-50-3 ]
6-(4,6-difluoro-2-pyridyl)-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
6-[6-fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
6-[4-fluoro-6-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23 mg; 10 mg	With potassium carbonate; In 1-methyl-pyrrolidin-2-one; at 110℃; for 15h;	A mixture of 6-(4,6-difluoro-2-pyridyl)-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (the product of step 4 in Example 59, 170 mg, 0.5 mmol), K2CO3(207 mg, 1.5 mmol) and <strong>[136725-50-3]3-methoxypyrrolidine hydrochloride</strong> (137 mg, 1.0 mmol) in NMP (5 mL) was heated at 1 10 C with stirring for 15 hrs. The resulting mixture was poured into water (20 mL) and extracted with DCM (50 mL) twice. The organic layers were combined and washed with brine, then dried over anhydrous Na2S04and concentrated in vacuo. The residue was purified by prep-HPLC to give 6-[6-Fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (23 mg) as yellow powder 6-[4-fluoro-6-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (10 mg) as yellow powder.Example 836-[6-Fluoro-4-(3-methoxypyrrolidin-1-yl)-2-pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine 1H NMR (400 MHz, CDC13) delta ppm: 8.81-8.91 (m, 1H), 8.67-8.75 (m, 1H), 8.43-8.54 (m, 1H), 7.80-7.96 (m, 1H), 7.38-7.47 (m, 1H), 5.61-5.73 (m, 1H), 5.51-5.57 (m, 1H), 5.43-5.50 (m, 1H), 4.35-4.46 (m, 1H), 4.08-4.16 (m, 1H), 3.41-3.53 (m, 5H), 3.39 (d, 3H), 3.10-3.30 (m, 2H), 2.17-2.26 (m, 1H), 2.02-2.14 (m, 1H), 1.47-1.59 (m, 3H). MS obsd. (ESI+) [(M+H)+] : 421.Example 84: 6-[4-fluoro-6-(3-methoxypyrrolidin-1-yl)-2- pyridyl]-5-methyl-2-(2-pyridyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine, 1H NMR (400 MHz, CDC13) delta ppm: 8.71-8.82 (m, 1H), 8.62 (s, 1H), 8.37-8.46 (m, 1H), 7.73-7.84 (m, 1H), 7.28-7.36 (m, 1H), 5.62-5.70 (m, 1H), 5.53- 5.61 (m, 1H), 5.36-5.44 (m, 1H), 4.31 -4.41 (m, 1H), 3.97-4.05 (m, 1H), 3.51 (d, 2H), 3.40-3.47 (m, 2H), 3.33-3.39 (m, 1H), 3.31 (d, 3H), 3.00-3.18 (m, 2H), 1.96-2.12 (m, 2H), 1.47 (d, 3H). MS obsd. (ESI+) [(M+H)+] : 421.

Reference： [1]Patent: WO2018/1952,2018,A1 .Location in patent: Page/Page column 101; 102

18
[ 136725-50-3 ]
[ 540-51-2 ]
2-(3-methoxypyrrolidin-1-yl)ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94.8%	With potassium carbonate; In acetonitrile; at 80℃; for 3h;	To a solution of 3-methoxypyrrolidine (450 mg, 3.27 mmol, HCl) and 2-bromoethanol (408 mg, 3.27 mmol) in CH 3CN (10 mL) was added K 2CO 3 (1.36 g, 9.81 mmol). The mixture was stirred at 80° C. for 3 hours. The solid was filtered and the filtrate was evaporated to give 2-(3-methoxypyrrolidin-1-yl)ethanol (450 mg, 3.10 mmol, 94.8% yield) as a colorless oil.

Reference： [1]Patent: US2019/144444,2019,A1 .Location in patent: Paragraph 0919-0920

19
[ 136725-50-3 ]
[ 627-18-9 ]
3-(3-methoxypyrrolidin-1-yl)propan-1-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93.3%	With potassium carbonate; In acetonitrile; at 20℃; for 5h;	To a solution of 3-methoxypyrrolidine (500 mg, 3.63 mmol, HCl) and 3-bromopropan-1-ol (505 mg, 3.63 mmol) in CH 3CN (10 mL) was added K 2CO 3 (1.51 g, 10.9 mmol). The mixture was stirred at 20° C. for 5 hours. The solid was filtered and the filtrate was evaporated to give 3-(3-methoxypyrrolidin-1-yl)propan-1-ol (540 mg, 3.39 mmol, 93.3% yield).

Reference： [1]Patent: US2019/144444,2019,A1 .Location in patent: Paragraph 0923-0924

20
[ 136725-50-3 ]
[ 1708974-11-1 ]
[ 2156639-91-5 ]

Yield	Reaction Conditions	Operation in experiment
85%	With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 80℃;	I.6 6. Preparation of 6-amino-4-(3-methoxypyrrolidin-1-yl) nicotinonitrile 6-amino-4-fluoronicotinonitrile (200 mg, 1.46 mmol) was dissolved in DMSO (10 mL), and then 3-methoxypyrrolidine hydrochloride (603 mg, 4.38 mmol) and DIPEA (942 mg, 7.30 mmol) were added. The mixture solution was heated to 80° C., and stirred overnight. When the reaction was completed, dichloromethane was added to dilute the reaction solution, the mixture solution was successively washed with water and a saturated salt solution, the organic phase was dried over anhydrous sodium sulfate. The organic phase was filtered, concentrated, and then separated by flash silica column chromatography [CH2Cl2/MeOH 10:1] to obtain 6-amino-4-(3-methoxypyrrolidin-1-yl)nicotinonitrile (270 mg, yield: 85%). ESI-MS 219.2 [M+H]+.

Reference： [1]Current Patent Assignee: ABBISKO THERAPEUTICS CO., LTD. - US2021/130323, 2021, A1 Location in patent: Paragraph 0166; 0167

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H200	Unstable explosive
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Health hazards
Code	Phrase
H300	Fatal if swallowed
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
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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
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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. 136725-50-3 ] {[proInfo.proName]}

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[ 136725-50-3 ] Synthesis Path-Upstream 1~1

[ 136725-50-3 ] Synthesis Path-Downstream 1~20

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Ethers

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Aliphatic Heterocycles

Pyrrolidines

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[ 136725-50-3 ]

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