[ CAS No. 1028252-15-4 ] {[proInfo.proName]}

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Quality Control of [ 1028252-15-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1028252-15-4 ]

Product Details of [ 1028252-15-4 ]

CAS No. :	1028252-15-4	MDL No. :	MFCD30802537
Formula :	C₂₀H₂₃ClN₂O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	422.86	Pubchem ID :	-
Synonyms :

Safety of [ 1028252-15-4 ]

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Application In Synthesis of [ 1028252-15-4 ]

* 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 [ 1028252-15-4 ]
Downstream synthetic route of [ 1028252-15-4 ]

[ 1028252-15-4 ] Synthesis Path-Upstream 1~1

1
[ 1028252-15-4 ]
[ 630420-16-5 ]

Reference： [1] Patent: WO2012/166459, 2012, A1,

[ 1028252-15-4 ] Synthesis Path-Downstream 1~4

1
[ 630423-36-8 ]
[ 13726-69-7 ]
[ 1028252-15-4 ]

Yield	Reaction Conditions	Operation in experiment
58.9%		Preparation of Compound CDMSO (264 ml) was added to a mixture of Compound A (6 g, 26.31 mmol, 1.0 eq, 96.5% potency), Compound B (6.696 g, 28.96 mmol, 1.1 eq) and KOtBu (8.856 g, 78.92 mmol, 3 eq) under nitrogen and stirred at 36 0C for 1 h. After cooling the dark solution to 16 0C, it was treated with water (66 ml) and EtOAc (132 ml). The resulting biphasic mixture was acidified to pH 4.82 with IN HCl (54 ml) at 11.2-14.6 0C. The phases were separated. The aqueous phase was extracted once with EtOAc (132 ml). The organic phases were combined and washed with 25% brine (2x 132 ml). Rich organic phase (228 ml) was distilled at 30-40 C/50 mbar to 37.2 ml. A fresh EtOAc (37.2 ml) was added and distilled out to 37.2 ml at 30-35 C/50 mbar. After heating the final EtOAc solution (37.2 ml) to 50 0C3 heptane ((37.2 ml) was added at 46-51 0C and cooled to 22.5 0C over 2 h. It was seeded with 49 mg of Compound C and held at 23 0C for 15 min to develop a thin slurry. It was cooled to 0.5 0C in 30 min and kept at 0.2-0.5 0C for 3 h. After the filtration, the cake was washed with heptane (16.7 ml) and dried at 47 C/80 mm/15.5 h to give Compound C as beige colored solids (6.3717 g, 58.9% corrected yield, 99.2% potency, 97.4 AP).
		The product of Step 8, Scheme 1, Example 6 (0.452 g, 1.98 mmol), Boc-HYP-OH (0.508 g, 2.20 mmol), and potassium tert-butoxide (0.672 g, 6.0 mmol) in DMSO (20 mL) was stirred at room temperature for 4 hours. The mixture was quenched with water and neutralized with 1.0M aqueous HCl. The mixture was extracted with ethyl acetate and the organic was washed with brine, dried over anhydrous MgSO4, filtered and concentrated to give a crude solid (0.844 g, quantitative) which was used in the next step without further purification.
		Step 9: To a mixture of <strong>[630423-36-8]1,7-dichloro-4-methoxyisoquinoline</strong> (4.52 g, 20 mmol), Boc-L-Hyp-OH (5.08 g, 22 mmol) and t-BuOK (6.72 g, 60 mmol) was added DMSO (200 mL) with stirring at 10 C. and then the resulting slurry was sonicated for 30 min in order to quickly obtain a homogeneous solution at rt. The resulting solution was stirred for 3 h. The reaction mixture was then cooled to 0 C. and quenched with 50 ml of water. The resulting mixture was neutralized/acidified to a final pH of 5 by the addition of 1 N HCl. The resulting mixture was extracted with EtOAc (400 mL), and the organic layer was then washed with brine (200 mL), water (200 mL×2), dried over MgSO4, filtered, and then concentrated in vacuo to provide a crude solid (8.36 g). This material was used in the next step without further purification. 1H NMR (400 MHz, CD3OD) delta ppm 2.34-2.47 (m, 1H), 2.62-2.77 (m, 1H), 3.70-3.92 (m, 2H), 4.42-4.59 (m, 1H), 5.65 (brs, 1H), 7.54 (s, 1H), 7.68 (dd, J=8.81, 2.01 Hz, 1H), 8.02-8.13 (m, 2H); 13C NMR (125 MHz, DMSO-d6) (the observed peaks are more than carbon numbers due to Boc rotamers) delta ppm 13.90, 14.04, 20.71, 22.02, 27.84, 27.98, 30.91, 35.00, 35.87, 51.84, 52.08, 56.21, 57.49, 57.80, 59.70, 73.32, 73.87, 79.14, 79.19, 119.11, 119.77, 122.38, 123.35, 128.50, 130.95, 132.25, 145.70, 151.94, 153.25, 153.71, 173.51, 173.98; LC-MS, MS m/z 423.

With potassium tert-butylate; In dimethyl sulfoxide; at 10 - 20℃;

Step 6To a mixture of the product of Step 5, Example 1001, l,7-dichloro-4- methoxyisoquinoline (4.52 g, 20 mmol), (25',4R)-l-(tert-butoxycarbonyl)-4- hydroxypyrrolidine-2-carboxylic acid (5.08 g, 22 mmol) and t-BuOK (6.72 g, 60 mmol) was added DMSO (200 mL) with stirring at 10C. The resulting slurry was sonicated for 30 min to provide a homogeneous solution which was stirred at room temperature for 3 h. The reaction mixture was cooled to 0 C and quenched by the addition of H2O (50 ml). The mixture was neutralized, then acidified, to a final pH of 5 by the careful addition of 1 N aqueous HC1. The mixture was extracted with EtOAc (400 mL), and the organic layer washed with brine (200 mL), H2O (200 mLx2) before being dried over MgS04 and concentrated in vacuo to provide 8.36 g of crude solid (2S,4R)- 1 -(tert-butoxycarbonyl)-4-(7-chloro-4-methoxyisoquinolin- 1 - yloxy)pyrrolidine-2-carboxylic acid. This material was used in the next step without further purification. XH NMR (400 MHz, CD3OD) delta ppm 2.34 - 2.47 (m, 1 H), 2.62 - 2.77 (m, 1 H), 3.70 - 3.92 (m, 2 H), 4.42 - 4.59 (m, 1 H), 5.65 (brs, 1 H), 7.54 (s, 1 H), 7.68 (dd, J=8.81, 2.01 Hz, 1 H), 8.02 - 8.13 (m, 2 H); 13C NMR (126 MHz, DMSO-D6) delta ppm 13.90, 14.04, 20.71, 22.02, 27.84, 27.98, 30.91, 35.00, 35.87, 51.84, 52.08, 56.21, 57.49, 57.80, 59.70, 73.32, 73.87, 79.14, 79.19, 1 19.11, 1 19.77, 122.38, 123.35, 128.50, 130.95, 132.25, 145.70, 151.94, 153.25, 153.71, 173.51, 173.98; MS (M+H)+ 423.

Reference： [1]Patent: WO2009/85659,2009,A1 .Location in patent: Page/Page column 25
[2]Patent: US2009/274652,2009,A1 .Location in patent: Page/Page column 37-38
[3]Patent: US2009/285773,2009,A1 .Location in patent: Page/Page column 17; 19
[4]Patent: WO2012/166459,2012,A1 .Location in patent: Page/Page column 27
[5]Journal of Medicinal Chemistry,2014,vol. 57,p. 1730 - 1752

2
[ 24188-74-7 ]
[ 1028252-15-4 ]

Reference： [1]Patent: WO2012/166459,2012,A1

3
[ 1028252-15-4 ]
[ 630420-16-5 ]

Reference： [1]Patent: WO2012/166459,2012,A1

4
[ 1028252-13-2 ]
[ 1028252-15-4 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 1730 - 1752
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 1730 - 1752

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[ CAS No. 1028252-15-4 ] {[proInfo.proName]}

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[ 1028252-15-4 ] Synthesis Path-Upstream 1~1

[ 1028252-15-4 ] Synthesis Path-Downstream 1~4

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