1-Boc-3-piperidone CAS 98977-36-7

Introduction：Basic information about 1-Boc-3-piperidone CAS 98977-36-7, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

1-Boc-3-piperidone Basic information

• Product Name: 1-Boc-3-piperidone
• Synonyms: T-BUTYL-3-PIPERIDONE-1-CARBOXYLATE;TERT-BUTYL 3-OXOPIPERIDINE-1-CARBOXYLATE;N-Boc-3-piperidone;N-BOC-3-PIPERIDINONE;3-OXOPIPERIDINE, N-BOC PROTECTED;3-OXO-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;1-PIPERIDINECARBOXYLIC ACID, 3-OXO-, 1,1-DIMETHYLETHYL ESTER;1-N-BOC-3-PIPERIDONE
• CAS: 98977-36-7
• MF: C10H17NO3
• MW: 199.25
• EINECS: 629-575-1
• Product Categories: Pyrans, Piperidines & Piperazines;Building Blocks;Piperidine;Piperidines;Heterocyclic Building Blocks;Piperidones;Acids and Derivatives;Carbonyl Compounds;pharmacetical;Pyrans, Piperidines &Piperazines;Pharmaceutical Intermediates;98977-36-7
• Mol File: 98977-36-7.mol

1-Boc-3-piperidone Chemical Properties

• Melting point: 35-40 °C (lit.)
• Boiling point: 289.8±33.0 °C(Predicted)
• density: 1.099±0.06 g/cm3(Predicted)
• Fp: >230 °F
• storage temp.: 2-8°C
• pka: -1.71±0.20(Predicted)
• form: Liquid
• color: Clear colorless
• Water Solubility: It is insoluble in water.
• BRN: 5936353
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-7H2,1-3H3
• InChIKey: RIFXIGDBUBXKEI-UHFFFAOYSA-N
• SMILES: N1(C(OC(C)(C)C)=O)CCCC(=O)C1
• CAS DataBase Reference: 98977-36-7(CAS DataBase Reference)

Safety Information

• Safety Statements: 24/25
• WGK Germany: 3
• HazardClass: KEEP COLD
• HS Code: 29339900
• Storage Class: 13 - Non Combustible Solids

1-Boc-3-piperidone Usage And Synthesis

Chemical Properties

White to yellow low melting solid

Uses

1-Boc-3-piperidone, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Synthesis

With 179g compound 3(1-BOC-3-piperidines alcohol) drop in the 2L reaction flask, drop into pimelinketone 1300g, aluminum isopropylate 88g, methylene dichloride 400ml is warming up to 80 ℃, insulation reaction 8h, reaction finishes to be cooled to room temperature, adds 10% sodium hydroxide 200ml, stirring at normal temperature 30min, filter, the filtrate normal pressure reclaims methylene dichloride, reclaim under reduced pressure pimelinketone again, reclaim finish after, add the 300ml dichloromethane extraction three times, it is dry concentrated to merge oil reservoir, gets 1-BOC-3-piperidone crude product.
Refining: with 1-BOC-3-piperidone crude product is that 60pa, temperature are to distill under 104 ~ 105 ℃ the condition at pressure, gets 1-BOC-3-piperidone elaboration 163g, 92.9%.

References

[1] Patent: CN107573278, 2018, A. Location in patent: Paragraph 0055; 0059-0061; 0076-0077
[2] Patent: US2011/105520, 2011, A1. Location in patent: Page/Page column 36
[3] Patent: WO2009/82134, 2009, A2. Location in patent: Page/Page column 37
[4] Patent: WO2013/13308, 2013, A1. Location in patent: Paragraph 00250-00252
[5] Patent: US2003/220341, 2003, A1. Location in patent: Page/Page column 15-16

1-Boc-3-piperidone Preparation Products And Raw materials

• Raw materials: 1-Boc-3-hydroxypiperidine-->N-BOC-3-METHYLENE-PIPERIDINE-->Oxalyl chloride-->1-Benzyl-3-piperidone-->Di-tert-butyl dicarbonate-->Sodium hypochlorite-->Dichloromethane-->Sodium bicarbonate-->Potassium bromide
• Preparation Products: (S)-3-Amino-1-N-Boc-piperidine-->3-HYDROXY-3-PHENYL-PIPERIDINE-->6-METHOXY-1,2,3,4-TETRAHYDRO-BETA-CARBOLINE-->4,5,6,7-tetrahydro-1-methyl-1H-Pyrazolo[3,4-c]pyridine-->Acetone-->tert-butyl 3-(isopropylamino)piperidine-1-carboxylate-->5-(Toluene-4-sulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester-->TERT-BUTYL 3-(N-BENZYL-N-METHYLAMINO) PIPERIDINE-1-CARBOXYLATE-->1-N-BOC-3-HYDROXY-3-PHENYLPIPERIDINE