N-Boc-3-Cyanopiperidine
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N-Boc-3-Cyanopiperidine
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CAS No:
91419-53-3
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Formula:
C11H18N2O2
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Chemical Name:
N-Boc-3-Cyanopiperidine
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Synonyms:
N-Boc-3-Cyanopiperid;N-BOC-CYANOPIPERIDINE;1-Boc-3-cyanopiperdine;1-Boc-3-cyanopiperidine;1-N-BOC-3-CYANOPIPERDINE;N-BOC-3-CYANO-PIPERIDINE;1-N-BOC-3-CYANOPIPERIDINE;3-cyano-1-N-Boc-piperidine;(R)-N-1-BOC-3-CYANOPIPERDINE;1-Boc-piperidine-3-carbonitrile
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CAS No:
Safety Information
UN 3077 9 / PGIII
3
22-36/37/38-50
26-61
Xn,N
P261-P273-P305 + P351 + P338
H302-H315-H319-H335-H400
|Warning|H302 (95.24%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
N-Boc-3-Cyanopiperidine Use and Manufacturing
3(B) Phosphorus oxychloride (0.64 mL, 6.89 mmol) was added dropwise at 0°C to a solution of S-carbamoyl-piperidine-l-carboxylic acid tert-butyl ester (1.58 g, 6.89 mmol) in pyridine (15 mL), under nitrogen atmosphere. After stirring overnight at room temperature, ethyl acetate was added and the solution was washed with 10percent HCl (2 times). The phases were separated and the organics were dried over sodium sulphate and evaporated to dryness under reduced pressure. The title compound was used for the next step without further purification. Yield: quantitative; LCMS (RT): 4.48 min (Method A); MS (ES+) gave m/z: 211.1 (MH+).Tert-butyl 3-cyanopiperidine-l-carboxylate (3). To a solution of tert-butyl-3- carbamoyl piperidine-l-carboxylate 2 (1.0 g, 4 mmol) in anhydrous dichloromethane (20 mL), triethylamine (3.1 g, 31.0 mmol) was added followed by the dropwise addition of trifluoroaceticanhydride (4.1 g, 20.0 mmol). The resulting mixture was warmed to room temperature and stirred for 16 h. The reaction mixture was partitioned between dichloromethane (50 mL) and water (50 mL). The organic phase was washed with saturated bicarbonate solution (100 mL). The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure to yield 3 (800 mg, 87percent) as a thick liquid. 1H NMR (400 MHz, CDC1Step 3. Tert-butyl 3-cyanopiperidine-1-carboxylate; A 250-mL 3-necked round-bottomed flask was charged with a solution of tert-butyl 3-carbamoylpiperidine-1-carboxylate (5 g, 21.49 mmol, 1.00 equiv, 98percent) in pyridine (50 mL). To this solution, POCl
Computed Properties
Molecular Weight:210.27
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:210.136827821
Monoisotopic Mass:210.136827821
Topological Polar Surface Area:53.3
Heavy Atom Count:15
Complexity:285
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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