4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester
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4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester
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CAS No:
877399-50-3
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Formula:
C13H20BrN3O2
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Chemical Name:
4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester
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Synonyms:
4-(4-Bromo-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester;1-(4-BOC-Piperidino)-4-bromopyrazole;(R)-5-broMo-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-a;1-Boc-4-(4-broMopyrazol-1-yl)piperidine;tert-butyl 4-(4-broMo-1H-pyrazol-1-yl)piperidine-1-carbo×ylate;1-Piperidinecarboxylicacid, 4-(4-broMo-1H-pyrazol-1-yl)-, 1,1-diMethylethyl ester;tert-Butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;1-Boc-4-(4-bromo-1H-pyrazol-1-yl)piperidine
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CAS No:
4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester Basic Attributes
330.22
329.073883
DTXSID90670276
2933990090
Characteristics
47.4
2.3
Off-white Solid
1.4±0.1 g/cm3
77.0 to 81.0 °C
411.5°C at 760 mmHg
202.7±25.9 °C
1.594
Room temperature.
Safety Information
22
Xn
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.
4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester Use and Manufacturing
2.08 kg of cesium carbonate, 0.78 kg of 4-bromopyrazole was dissolved in 4 liters of N-methylpyrrolidone, Heated to 80 degrees, A 5 liter solution of N-methylpyrrolidone was added to 1.8 kg of compound (CZT-7)Reaction for 12 hours.Cooled to room temperature, Add 50 litersMethyl tert-butyl etherwith50 liters of water, Stir for 1 hour.After dispensing, The organic phase was washed with 20 liters of * 4 water and dried 50percentLiter of hexane and stirred at room temperature for 2 hours. Filtered and dried to give 1.35 kg of compound (CZT-8) in a yield of 77percentB. To a cold solution (0 °C) of 4-bromo-lH-pyrazole (14.9 g, 0.10 mol) in 80 mL of dichloromethane was added sodium hydride (8.13 g, 0.20 mol) portion wise. The mixture was stirred at 0 °C for 1 hour, followed by the addition of a solution of tert-butyl 4-((methylsulfonyl)oxy)piperidine-l-carboxylate (34.0 g, 0.12 mol) in 30 mL of N, N-dimethylformamide. The resulting mixture was heated at 110 °C overnight. Purification by column chromatography afforded tert-butyl 4-(4-bromo-lH- pyrazol-l-yl)piperidine-l-carboxylate as a yellow oil in 58percent yield (19.5 g). To a stirred solution of 4-bromo-pyrazole (10.44 g, 71.03 mmol) in anhydrous DMF (96 mL), cooled to 0° C., was slowly added NaH (60percent in mineral oil) (3.13 g, 78.133 mmol). To a stirred solution of 4-bromo-pyrazole (10.44 g, 71.03 mmol) in anhydrous DMF (96 mL), cooled to 0°C, was slowly added NaH (60percent in mineral oil) (3.13 g, 78.133 mmol). The solution was stirred for 1 hour at 0°C. 4-Methanesulfonyloxy-piperidine-1-carboxylic acid tert-butyl ester (19.82 g , 71.03 mmol) was added slowly and the reaction was heated to 100°C overnight or until consumption of the pyrazole by NMR. The reaction was cooled to room temperature and water added (20 mL) followed by extraction with EtOAc. The combined extracts were washed with saturated aqueous NaCI (4 x 20 mL), dried with NaA mixture of 3-(4-ethylpyridin-3-yl)-N1, N1-bis-(4-methoxybenzyl)-[2, 7]naphthyridine-1, 6-diamine (150 mg, 0.29 mmol), To
Computed Properties
Molecular Weight:330.22
XLogP3:2.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:329.07389
Monoisotopic Mass:329.07389
Topological Polar Surface Area:47.4
Heavy Atom Count:19
Complexity:324
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-(4-Bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester
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