[ CAS No. 126589-82-0 ] {[proInfo.proName]}

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Quality Control of [ 126589-82-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 126589-82-0 ]

Product Details of [ 126589-82-0 ]

CAS No. :	126589-82-0	MDL No. :
Formula :	C₉H₁₅BrO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	267.12	Pubchem ID :	-
Synonyms :

Safety of [ 126589-82-0 ]

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Application In Synthesis of [ 126589-82-0 ]

* 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 [ 126589-82-0 ]
Downstream synthetic route of [ 126589-82-0 ]

[ 126589-82-0 ] Synthesis Path-Upstream 1~2

1
[ 126589-82-0 ]
[ 104227-87-4 ]

Yield	Reaction Conditions	Operation in experiment
52%	at 15 - 20℃; for 84 h;	16.92 g (50 mmole) of 2-aminopurine-thallium salt was suspended in 140 ml of N, N-dimethylformamide, and the temperature of a reactor was maintained below [15 °C.] The suspension was added slowly with a solution of 16.03 g (60 mmole) of 2-acetoxymethyl-4-bromobut-1-yl-acetate in 30 ml of N, N-dimethylformamide, followed by stirring for 84 hours at room temperature. At the end of the reaction, the stirred mixture was cooled and filtered, and then the filtrate was added with 100 ml of water. The solution was extracted three times with 70 ml of [CHC13,] and dried over magnesium sulfate, and then concentrated under reduced pressure to evaporate the solvent. The residue was crystallized from a mixed solvent of ethyl acetate, hexane and tert-butanol, to give 8.35 g [(52percent)] of [9- [4-ACETOXY-3- (ACETOXYMETHYL)] but- [1-YL]-2-AMINOPURINE.] Spectrum data analyzed for the compound obtained in Example 3 were identical to Example 2.

Reference： [1] Patent: WO2004/7497, 2004, A1, . Location in patent: Page 11-12

2
[ 126589-82-0 ]
[ 131266-15-4 ]
[ 104227-87-4 ]

Yield	Reaction Conditions	Operation in experiment
61%	at 15 - 20℃; for 84 h;	16.92 g (50 mmole) of 2-aminopurine-thallium salt was suspended in 140 ml of N, N-dimethylformamide, and the temperature of a reactor was maintained below [15 °C.] The suspension was added slowly with a solution of 16.03 g (60 mmole) of 2-acetoxymethyl-4-bromobut-1-yl-acetate in 30 ml of N, N-dimethylformamide, followed by stirring for 84 hours at room temperature. At the end of the reaction, the stirred mixture was cooled and filtered, and then the filtrate was concentrated under reduced pressure to evaporate the solvent. The residue was purified by silica gel chromatography [(CHCL3] : [MEOH=90] : 1) to give 9.80 g [(61percent)] of [9- [4-ACETOXY-3-] (acetoxymethyl) but-1-yl]-2-aminopurine (Rf=0.82). [MELTING POINT: 101-103 °C (DEC. )] IR: vmax [(CM~1)] : 3330,3163, 1746,1729, 1654,1612, 1582 1H NMR (DMSO-d6, [300MHZ)] [(PPM) :] 1.99-1. 95 (3H, m, =NCH2CH2CH=) 2. 00 (6H, s,-CH [(CH2OCOCH3)] 2) 4. 03 (4H, [D,-CH] [(CH20COCH3)] 2) 4.14 (2H, t, [=NCH2CH2CH=)] 6.45 (2H, [BRS,-NH2)] 8.09 [(1H,] s, H of C-8) 8.57 [(1H,] s, H of C-6) Also, 0.19 [G] (1. [2percent)] of [7- [4-ACETOXY-3-] (acetoxymethyl) but-1-yl]-2-aminopurine as a reaction byproduct was obtained [(RF=0.] 49). Melting point: [137-139 °C] IR : vmax [(CM~1) :] 3330,3160, 1743,1728, 1645,1606 1H NMR [(DMSO-D6,] [300MHZ)] [(PPM) :] 1. [86-2.] 03 (9H, m, [=NCH2CH2CH=] and-CH [(CH20COCH3)] [2)] [4. 07 (4H, D, -CH (CH20COCH3) 2)] 4.16 (2H, t, [=NCH2CH2CH=)] 6.38 (2H, [BRS,-NH2)] 8.06 [(1H,] s, H of C-8) 8.61 [(1H,] s, [H OF C-6)]

Reference： [1] Patent: WO2004/7497, 2004, A1, . Location in patent: Page 9-11

[ 126589-82-0 ] Synthesis Path-Downstream 1~3

1
[ 126589-82-0 ]
[ 10310-21-1 ]
[ 97845-60-8 ]
[ 97845-61-9 ]

Yield	Reaction Conditions	Operation in experiment
58%; 8%	With potassium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 18h;	A mixture of 2-amino-6-chloropurine (58.9 mmol, 10 g) and anhydrous potassium carbonate (1.5 eq/mole, 12.22 g) in anhydrous dimethylformamide (240 ml) is added with 2-acetoxymethyl-4-bromo-butyl-1-acetate (58.9 mmoles, 15.78 g), prepared according to Example 1. After completion of the addition, the mixture is stirred at room temperature for 18 h, then water is added (150 ml) and the products are extracted with dichloromethane (3x100 ml). The combined organic phases are washed with a sodium chloride saturated solution (3x100 ml), dried over anhydrous sodium sulfate and then evaporated under reduced pressure. The residue is fractioned by column chromatography (eluent dichloromethane/methanol 97/3) to give two white solids: 9-[4-acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine (12.1 g) and 7-[4-acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine (1.67 g) in yields of 58% and 8%, respectively.9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine: 1H-NMR (CDC13) (d, ppm): 1.80-2.05 (m, 3H, CH and CH2) 2.02 (s, 6H, 2xCH3) 4.08 (d, 4H, 2xCH2O) 4.16 (t, 2H, CH2N) 5.32 (br, 2H, NH2) 7.76 (s, 1H, CH).13C-NMR (CDC13) (d, ppm): 21.43 (2xCH3) 29.44 (CH2) 35.54 (CH) 41.95 (CH2N) 64.22 (2xOCH2) 123.43 (C) 142.66 (C) 151.95 (CH) 154.02 (C) 159.78 (C) 171.47 (2xCO). EI-MS: 355 m/z (M+).7-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine: 1H-NMR (CDC13) (d, ppm): 1.88-2.03 (m, 3H, CH and CH2) 2.02 (s, 6H, 2xCH3) 4.09 (d, 4H, 2xCH2O) 4.41 (t, 2H, CH2N) 5.28 (br, 2H, NH2) 7.99 (s, 1H, CH).13C-NMR (CDC13) (d, ppm): 20.76 (2xCH3) 30.76 (CH2) 35.26 (CH) 44.98 (CH2N) 63.62 (2xOCH2) 114.45 (C) 142.06 (C) 148.38 (C) 159.43 (CH) 164.46 (C) 171.47 (2xCO). EI-MS: 355 m/z (M+).

Reference： [1]Patent: WO2004/7418,2004,A1 .Location in patent: Page 16; 17

2
[ 126589-82-0 ]
2-aminopurine thallium salt [ No CAS ]
[ 104227-87-4 ]

Yield	Reaction Conditions	Operation in experiment
52%	In DMF (N,N-dimethyl-formamide); at 15 - 20℃; for 84h;	16.92 g (50 mmole) of 2-aminopurine-thallium salt was suspended in 140 ml of N, N-dimethylformamide, and the temperature of a reactor was maintained below [15 C.] The suspension was added slowly with a solution of 16.03 g (60 mmole) of 2-acetoxymethyl-4-bromobut-1-yl-acetate in 30 ml of N, N-dimethylformamide, followed by stirring for 84 hours at room temperature. At the end of the reaction, the stirred mixture was cooled and filtered, and then the filtrate was added with 100 ml of water. The solution was extracted three times with 70 ml of [CHC13,] and dried over magnesium sulfate, and then concentrated under reduced pressure to evaporate the solvent. The residue was crystallized from a mixed solvent of ethyl acetate, hexane and tert-butanol, to give 8.35 g [(52%)] of [9- [4-ACETOXY-3- (ACETOXYMETHYL)] but- [1-YL]-2-AMINOPURINE.] Spectrum data analyzed for the compound obtained in Example 3 were identical to Example 2.

Reference： [1]Patent: WO2004/7497,2004,A1 .Location in patent: Page 11-12

3
[ 126589-82-0 ]
2-aminopurine thallium salt [ No CAS ]
[ 131266-15-4 ]
[ 104227-87-4 ]

Yield	Reaction Conditions	Operation in experiment
1.2%; 61%	In DMF (N,N-dimethyl-formamide); at 15 - 20℃; for 84h;	16.92 g (50 mmole) of 2-aminopurine-thallium salt was suspended in 140 ml of N, N-dimethylformamide, and the temperature of a reactor was maintained below [15 C.] The suspension was added slowly with a solution of 16.03 g (60 mmole) of 2-acetoxymethyl-4-bromobut-1-yl-acetate in 30 ml of N, N-dimethylformamide, followed by stirring for 84 hours at room temperature. At the end of the reaction, the stirred mixture was cooled and filtered, and then the filtrate was concentrated under reduced pressure to evaporate the solvent. The residue was purified by silica gel chromatography [(CHCL3] : [MEOH=90] : 1) to give 9.80 g [(61%)] of [9- [4-ACETOXY-3-] (acetoxymethyl) but-1-yl]-2-aminopurine (Rf=0.82). [MELTING POINT: 101-103 C (DEC. )] IR: vmax [(CM~1)] : 3330,3163, 1746,1729, 1654,1612, 1582 1H NMR (DMSO-d6, [300MHZ)] [(PPM) :] 1.99-1. 95 (3H, m, =NCH2CH2CH=) 2. 00 (6H, s,-CH [(CH2OCOCH3)] 2) 4. 03 (4H, [D,-CH] [(CH20COCH3)] 2) 4.14 (2H, t, [=NCH2CH2CH=)] 6.45 (2H, [BRS,-NH2)] 8.09 [(1H,] s, H of C-8) 8.57 [(1H,] s, H of C-6) Also, 0.19 [G] (1. [2%)] of [7- [4-ACETOXY-3-] (acetoxymethyl) but-1-yl]-2-aminopurine as a reaction byproduct was obtained [(RF=0.] 49). Melting point: [137-139 C] IR : vmax [(CM~1) :] 3330,3160, 1743,1728, 1645,1606 1H NMR [(DMSO-D6,] [300MHZ)] [(PPM) :] 1. [86-2.] 03 (9H, m, [=NCH2CH2CH=] and-CH [(CH20COCH3)] [2)] [4. 07 (4H, D, -CH (CH20COCH3) 2)] 4.16 (2H, t, [=NCH2CH2CH=)] 6.38 (2H, [BRS,-NH2)] 8.06 [(1H,] s, H of C-8) 8.61 [(1H,] s, [H OF C-6)]

Reference： [1]Patent: WO2004/7497,2004,A1 .Location in patent: Page 9-11

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[ CAS No. 126589-82-0 ] {[proInfo.proName]}

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[ 126589-82-0 ] Synthesis Path-Upstream 1~2

[ 126589-82-0 ] Synthesis Path-Downstream 1~3

Precautionary Statements-General

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