3-(Piperidin-4-yl)benzo[d]isoxazole

Base Information

• Chemical Name: 3-(Piperidin-4-yl)benzo[d]isoxazole
• CAS No.: 84163-68-8
• Molecular Formula: C12H14N2O
• Molecular Weight: 202.256
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID501004428
• Wikidata: Q72500619
• Mol file: 84163-68-8.mol

Synonyms:84163-68-8;3-(Piperidin-4-yl)benzo[d]isoxazole;3-Piperidin-4-yl-benzo[d]isoxazole;3-(piperidin-4-yl)-1,2-benzoxazole;3-Piperidin-4-ylbenzo[d]isoxazole;1,2-Benzisoxazole, 3-(4-piperidinyl)-;3-piperid-4-yl-1,2-benzisoxazole;Oprea1_225209;SCHEMBL373467;4-(3-benzisoxazolyl)piperidine;4-piperidyl-1,2-benzisoxazole;4-(3-benzisoxazolyl) piperidine;3-(piperidine-4-yl)benzisoxazole;KEIQPPQTKPFHLZ-UHFFFAOYSA-N;DTXSID501004428;3-piperidin-4-yl-1,2-benzoxazole;3-(4-piperidyl)-1,2-benzisoxazole;MFCD08166653;AKOS016344598;3-Piper idin-4-yl-benzo[d]-isoxazole;MB05364;BB 0262080;FT-0743079;J-510939

Chemical Property of 3-(Piperidin-4-yl)benzo[d]isoxazole

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.583
• Boiling Point: 355.519 °C at 760 mmHg
• PKA: 9.81±0.10(Predicted)
• Flash Point: 168.812 °C
• PSA: 38.06000
• Density: 1.144 g/cm³
• LogP: 2.62360
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 202.110613074
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

99% ^*data from raw suppliers

3-(piperidin-4-yl)benzo[d]isoxazole 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCC1C2=NOC3=CC=CC=C32

Technology Process of 3-(Piperidin-4-yl)benzo[d]isoxazole

There total 9 articles about 3-(Piperidin-4-yl)benzo[d]isoxazole 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:

3-(N-boc-piperidin-4-yl)benzisoxazole (1198283-78-1) → 3-(4-piperidyl)-1,2-benzisoxazole (84163-68-8)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1021/co300159g

Reference yield:

phenyl 4-(1,2-benzisoxazol-3-yl)-1-piperidinecarboxylate (84163-21-3) → 3-(4-piperidyl)-1,2-benzisoxazole (84163-68-8)

Guidance literature:

With potassium hydroxide; In ethanol; for 16h; Heating;

DOI:10.1021/jm00383a012

Reference yield:

4-chloro-1-methylpiperidine (5570-77-4) → 3-(4-piperidyl)-1,2-benzisoxazole (84163-68-8)

Guidance literature:

Multi-step reaction with 4 steps

2: H₂NOH*HCl, 85percent aq. KOH / 2-ethoxy-ethanol / 5 h / Heating

3: 78 percent / toluene / 16 h / Heating

4: aq. KOH / ethanol / 16 h / Heating

With potassium hydroxide; hydroxylamine hydrochloride; In 2-ethoxy-ethanol; ethanol; toluene;

DOI:10.1021/jm00383a012

upstream raw materials:

phenyl 4-(1,2-benzisoxazol-3-yl)-1-piperidinecarboxylate

4-chloro-1-methylpiperidine

4-(2-fluorobenzoyl)-1-methyl piperidine

2-fluorobenzonitrile

Downstream raw materials:

3-[1-(β-Phenylethyl)-4-piperidyl]-1,2-benzisoxazole hydrochloride

3-[1-(phenylsulfonyl)piperidin-4-yl]benzisoxazole

C₁₈H₁₆Br₂N₂O₃S

C₂₁H₂₂N₂O₄

Refernces

• 1、 -. "DRUG COMBINATIONS CONTAINING PDE4 INHIBITORS AND NSAIDS". . . Retrieved 2012/02/15.