Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one

Base Information

• Chemical Name: Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one
• CAS No.: 37663-46-0
• Molecular Formula: C12H13NO2
• Molecular Weight: 203.241
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50431461
• Wikidata: Q72508761
• Mol file: 37663-46-0.mol

Synonyms:3-Oxospiro[isobenzofuran-1(3H),4'-piperidine];3H-Spiro[2-benzofuran-1,4'-piperidine]-3-one;Spiro[phthalan-1,4'-piperidin]-3-one;

Chemical Property of Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one

Chemical Property:

• Melting Point: 132-133 °C
• Boiling Point: 406.849 °C at 760 mmHg
• PKA: 9.98±0.20(Predicted)
• Flash Point: 199.855 °C
• PSA: 38.33000
• Density: 1.253 g/cm³
• LogP: 1.76450
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

98%min ^*data from raw suppliers

3H-spiro[isobenzofuran-1,4''-piperidin]-3-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCC12C3=CC=CC=C3C(=O)O2
• Uses: 3H-Spiro[2-benzofuran-1,4''-piperidine]-3-one is used in the preparation of cyltransferase 1 Inhibitors.

Technology Process of Spiro[isobenzofuran-1(3H),4'-piperidin]-3-one

There total 7 articles about Spiro[isobenzofuran-1(3H),4'-piperidin]-3-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) → 1,3-dihydrospiro[isobenzofuran-1,4'-piperidine]-3-one (37663-46-0)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) nBuLi, THF, (ii) /BRN= 128556/, (iii) aq. HCl, CHCl₃

2: H₂ / Pd-C / ethanol / 20 h

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jo00898a010

Reference yield:

1'-benzylspiro[isobenzofuran-1(3H),4'-piperidine]-3-one (37663-42-6) → 1,3-dihydrospiro[isobenzofuran-1,4'-piperidine]-3-one (37663-46-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 20h;

DOI:10.1021/jo00898a010

Reference yield:

N-phenyl benzoyl amide (93-98-1,5705-51-1) → 1,3-dihydrospiro[isobenzofuran-1,4'-piperidine]-3-one (37663-46-0)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) nBuLi, THF, (ii) /BRN= 128556/, (iii) aq. HCl, CHCl₃

2: H₂ / Pd-C / ethanol / 20 h

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jo00898a010

upstream raw materials:

1'-benzylspiro[isobenzofuran-1(3H),4'-piperidine]-3-one

N-phenyl benzoyl amide

1-phenylmethyl-4-piperidone

2-bromo-N-(2-hydroxy-1,1-dimethylethyl)benzamide

Downstream raw materials:

C₂₂H₁₉N₃O₃S

C₂₂H₂₀N₄O₃

C₂₂H₂₀N₄O₃

C₂₂H₁₈ClN₃O₄

Refernces

• 1、 -. "Aryl substituted heterocycles". . . Retrieved 2008/06/13.