8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one

Base Information

• Chemical Name: 8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one
• CAS No.: 170921-48-9
• Molecular Formula: C14H19N3O
• Molecular Weight: 245.32000
• Hs Code.: 2933990090
• European Community (EC) Number: 812-155-9
• DSSTox Substance ID: DTXSID60441475
• Wikidata: Q82258248
• Mol file: 170921-48-9.mol

Synonyms:8-benzyl-1,3,8-triazaspiro[4.5]decan-4-one;170921-48-9;8-BENZYL-1,3,8-TRIAZA-SPIRO[4.5]DECAN-4-ONE;1,3,8-Triazaspiro[4.5]decan-4-one, 8-(phenylmethyl)-;8-benzyl-1,3,8-triazaspiro[4.5]decane-4-one;SCHEMBL5561792;DTXSID60441475;BCWSNKPUZNJPGJ-UHFFFAOYSA-N;VGA92148;MFCD13152416;AKOS016003054;AS-30153;CS-0062223;FT-0734334;8-benzyl-1,3,8-triaza-spiro[4,5]decan-4-one;A846214

Chemical Property of 8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one

Chemical Property:

• Melting Point: 70-72 °C
• Boiling Point: 451.4±45.0 °C(Predicted)
• PKA: 15.17±0.20(Predicted)
• PSA: 47.86000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 1.24070
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 245.152812238
• Heavy Atom Count: 18
• Complexity: 304

Purity/Quality:

99% ^*data from raw suppliers

8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCC12C(=O)NCN2)CC3=CC=CC=C3

Technology Process of 8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one

There total 4 articles about 8-Benzyl-1,3,8-triazaspiro[4.5]decan-4-one 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:

1-phenylmethyl-4-piperidone (3612-20-2) → 8-benzyl-1,3,8-triazaspiro<4.5>decan-4-one (170921-48-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / NH₄Cl / ethanol; H₂O / 48 h / Ambient temperature

2: 75 percent / H₂SO₄ / 5 h / Ambient temperature

3: 1.) conc. H₂SO₄, 2.) NaBH₄ / 1.) reflux, 20 h, 2.) MeOH, 60 deg C, 1 h

With sodium tetrahydroborate; sulfuric acid; ammonium chloride; In ethanol; water;

DOI:10.1021/jm980452a

Reference yield:

4-amino-1-benzylpiperidine-4-carbonitrile (136624-42-5) → 8-benzyl-1,3,8-triazaspiro<4.5>decan-4-one (170921-48-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / H₂SO₄ / 5 h / Ambient temperature

2: 1.) conc. H₂SO₄, 2.) NaBH₄ / 1.) reflux, 20 h, 2.) MeOH, 60 deg C, 1 h

With sodium tetrahydroborate; sulfuric acid;

DOI:10.1021/jm980452a

Reference yield:

C14H17N3O → 8-benzyl-1,3,8-triazaspiro<4.5>decan-4-one (170921-48-9)

Guidance literature:

With sodium tetrahydroborate; In methanol; for 0.5h;

DOI:10.1002/cmdc.201402333

upstream raw materials:

1-phenylmethyl-4-piperidone

4-amino-1-benzylpiperidine-4-carbonitrile

N-benzyl-4-amino-piperidine-4-carboxamide

Downstream raw materials:

8-benzyl-1-(3-methyl-butyl)-1,3,8-triaza-spiro[4.5]decan-4-one

8-[4-(4-fluoro-phenyl)-4-oxo-butyl]-1,3,8-triaza-spiro[4.5]decan-4-one

Refernces

• 1、 Metwally, Kamel A.,Dukat, Malgorzata,Egan, Christina T.,Smith, Carol,DuPre, Ann,Gauthier, Colleen B.,Herrick-Davis, Katharine,Teitler, Milt,Glennon, Richard A.. "Spiperone: Influence of spiro ring substituents on 5-HT(2A) serotonin receptor binding". . p. 5084 - 5093. Retrieved 2007/10/03.