1-Boc-3-piperidone

Base Information

• Chemical Name: 1-Boc-3-piperidone
• CAS No.: 98977-36-7
• Molecular Formula: C10H17NO3
• Molecular Weight: 199.25
• Hs Code.: 29339900
• European Community (EC) Number: 629-575-1
• DSSTox Substance ID: DTXSID40373568
• Nikkaji Number: J2.391.710F
• Wikidata: Q72450514
• Mol file: 98977-36-7.mol

Synonyms:1-Boc-3-piperidone;98977-36-7;tert-butyl 3-oxopiperidine-1-carboxylate;1-Boc-3-piperidinone;n-boc-3-piperidone;1-N-Boc-3-piperidone;N-Boc-3-piperidinone;3-oxo-piperidine-1-carboxylic acid tert-butyl ester;1-(tert-butoxycarbonyl)-3-piperidone;MFCD01631193;1-BOC-PIPERIDIN-3-ONE;1-PIPERIDINECARBOXYLIC ACID, 3-OXO-, 1,1-DIMETHYLETHYL ESTER;1-(tert-butoxycarbonyl)-3-piperidinone;TERT-BUTYL 3-OXO-1-PIPERIDINECARBOXYLATE;tert-butyl 3-oxopiperidinecarboxylate;N-BOC 3-piperidone;N-Boc-piperidin-3-one;N-BOC-piperidine-3-one;SCHEMBL13160;1-Boc-3-piperidone, 97%;DTXSID40373568;N-t-butyloxycarbonyl-3-piperidone;RIFXIGDBUBXKEI-UHFFFAOYSA-N;N-t-butoxycarbonyl-3-oxopiperidine;1-(t-butoxycarbonyl)-3-piperidone;1-tert-butoxycarbonyl-3-piperidone;BCP23108;CS-D0647;N-t-butoxycarbonyl-3-ketopiperidine;(tert-Butoxycarbonyl)piperidin-3-one;1-tert-butoxycarbonyl-3-piperidinone;1-tert-Butoxycarbonylpiperidin-3-one;BBL104412;STK503787;t-butyl 3-oxopiperidin-1-carboxylate;AKOS004910717;t-butyl 3-oxo-1-piperidinecarboxylate;Tert-Butyl 3-oxopiperadine Carboxylate;n-(tert-butoxycarbonyl)-3-piperidinone;PB12238;t-Butyl 3-oxo-1-piperidine-carboxylate;1-(tert-Butoxycarbonyl)piperidine-3-one;AC-28248;AS-12821;SY001988;tert-butyl 3-oxo-piperidine-1-carboxylate;AM20120402;B3309;BB 0257411;FT-0601675;EN300-55665;1,1-dimethylethyl 3-oxo-1-piperidinecarboxylate;3-oxo-piperidine-1-carboxylic acid t-butyl ester;3-oxopiperidine-1-carboxylic acid tert-butyl ester;3-Oxo-1-piperidinecarboxylic Acid tert-Butyl Ester;J-524566;F0001-2328;Z838921566;tert-butyl 3-oxopiperidine-1-carboxylate pound>>n-boc-3-piperidone

Chemical Property of 1-Boc-3-piperidone

Chemical Property:

• Appearance/Colour: white to yellow low melting solid
• Vapor Pressure: 0.002mmHg at 25°C
• Melting Point: 35-40 °C(lit.)
• Refractive Index: 1.481
• Boiling Point: 289.825 °C at 760 mmHg
• PKA: -1.71±0.20(Predicted)
• Flash Point: 129.082 °C
• PSA: 46.61000
• Density: 1.099 g/cm³
• LogP: 1.52430
• Storage Temp.: Store at?0-5°C
• Water Solubility.: It is insoluble in water.
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 199.12084340
• Heavy Atom Count: 14
• Complexity: 242

Purity/Quality:

98% ^*data from raw suppliers

N-Boc-3-piperidone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCCC(=O)C1
• Uses: 1-Boc-3-piperidone, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 1-Boc-3-piperidone

There total 26 articles about 1-Boc-3-piperidone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.4%

N-tert-butoxycarbonyl-3-piperidinol (85275-45-2) → 3-oxo-piperidine-1-carboxylic acid tert-butyl ester (98977-36-7)

Guidance literature:

With sodium hypochlorite solution; sodium hydrogencarbonate; potassium bromide; In dichloromethane; at 5 - 10 ℃; pH=8.5; Reagent/catalyst;

Reference yield: 97.0%

1-benzyl-piperidin-3-one hydrochloride hydrate → 3-oxo-piperidine-1-carboxylic acid tert-butyl ester (98977-36-7)

Guidance literature:

With hydrogen; palladium dihydroxide; In methanol; dichloromethane;

Reference yield: 84.2%

1-benzyl-3-piperidone (40114-49-6) + di-tert-butyl dicarbonate (24424-99-5) → 3-oxo-piperidine-1-carboxylic acid tert-butyl ester (98977-36-7)

Guidance literature:

1-benzyl-3-piperidone; With hydrogenchloride; palladium 10% on activated carbon; hydrogen; In methanol; water; at 20 ℃; for 2h;

With N-ethyl-N,N-diisopropylamine; In methanol; water; for 0.5h;

di-tert-butyl dicarbonate; In methanol; water; at 20 ℃; for 5h; Concentration; Reagent/catalyst;

upstream raw materials:

di-tert-butyl dicarbonate

piperidin-3-one

N-tert-butoxycarbonyl-3-piperidinol

3-hydroxypiperazine

Downstream raw materials:

N-tert-butoxycarbonyl-3-hydroxy-3-(2-methyl-phenyl)piperidine

N-tert-butoxycarbonyl-3-hydroxy-3-phenylpiperidine

3-(4-chloro-phenyl)-3-hydroxy-piperidine-1-carboxylic acid tert-butyl ester

5-trifluoromethanesulfonyloxy-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester

Refernces

• 1、 -. "Preparation method of N-tert-butyloxycarbonyl-3-piperidone and derivative thereof". Paragraph 0061-0065; 0067-0068; 0071. . Retrieved 2020/07/21.
• 2、 -. "A N - Boc - 3 - piperidone preparation method (by machine translation)". Paragraph 0043; 0047; 0051; 0055; 0059; 0063. . Retrieved 2018/03/26.