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

Base Information

• Chemical Name: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• CAS No.: 1021-25-6
• Molecular Formula: C13H17N3O
• Molecular Weight: 231.297
• Hs Code.: 29339980
• European Community (EC) Number: 213-819-5
• NSC Number: 96918
• DSSTox Substance ID: DTXSID00144635
• Nikkaji Number: J217.144I
• Wikidata: Q83008885
• ChEMBL ID: CHEMBL309711
• Mol file: 1021-25-6.mol

Synonyms:spirodecanone

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

Chemical Property:

• Appearance/Colour: beige to light brown powder
• Vapor Pressure: 2.31E-09mmHg at 25°C
• Melting Point: 188-191 °C
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 479.7 °C at 760 mmHg
• PKA: 15.08±0.20(Predicted)
• Flash Point: 243.9 °C
• PSA: 44.37000
• Density: 1.23 g/cm³
• LogP: 1.42510
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 231.137162174
• Heavy Atom Count: 17
• Complexity: 293

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CNCCC12C(=O)NCN2C3=CC=CC=C3
• Uses: 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is a metabolite of long acting neuroleptic agent Fluspirilene (F599800). 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is also a basic metabolite formed from bu tyrophenone type agents. 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is a metabolite of long acting neuroleptic agent Fluspirilene (F599800). 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one is also a basic metabolite formed from butyrophenone type agents.

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

There total 7 articles about 1-Phenyl-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: 86.0%

8-benzyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (974-41-4) → 1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one (1021-25-6)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; acetic acid; In methanol; for 36h;

DOI:10.1021/acs.jmedchem.8b00278

Reference yield:

1-(phenylmethyl)-4,4-(2-phenyl-2,4-diaza-4-oxo-cyclopentane)piperidine (974-42-5) → 1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one (1021-25-6)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate / methanol / 2 h / 20 °C

2: acetic acid; hydrogen; palladium 10% on activated carbon / methanol / 36 h

With sodium tetrahydroborate; palladium 10% on activated carbon; hydrogen; acetic acid; In methanol;

DOI:10.1021/acs.jmedchem.8b00278

Reference yield:

1-phenylmethyl-4-piperidone (3612-20-2) → 1-Phenyl-1,3,8-triaza-spiro[4.5]decan-4-one (1021-25-6)

Guidance literature:

Multi-step reaction with 5 steps

1: acetic acid / 2.5 h / 0 - 20 °C

2: sulfuric acid / 18 h / 20 °C

3: methanol / 16 h / 55 °C

4: sodium tetrahydroborate / methanol / 2 h / 20 °C

5: acetic acid; hydrogen; palladium 10% on activated carbon / methanol / 36 h

With sodium tetrahydroborate; sulfuric acid; palladium 10% on activated carbon; hydrogen; acetic acid; In methanol;

DOI:10.1021/acs.jmedchem.8b00278

upstream raw materials:

1-(phenylmethyl)-4,4-(2-phenyl-2,4-diaza-4-oxo-cyclopentane)piperidine

1-phenylmethyl-4-piperidone

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

1-benzyl-4-(phenylamino)piperidine-4-carbonitrile

Downstream raw materials:

1-phenyl-8-<1-(p-chlorophenyl)ethyl>-1,3,8-triazaspiro<4.5>decan-4-one

8-(tert-Butoxycarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(3-phenoxy-propyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one

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

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