Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one

Base Information

• Chemical Name: Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one
• CAS No.: 84060-09-3
• Molecular Formula: C12H14N2O2
• Molecular Weight: 218.255
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00516510
• Wikidata: Q72508665
• Mol file: 84060-09-3.mol

Synonyms:84060-09-3;Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one;spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one;spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one;1,2-dihydrospiro[3,1-benzoxazine-4,4'-piperidine]-2-one;spiro[3,1-benzoxazine-4,4'-piperidin]-2(1H)-one;SCHEMBL722997;DTXSID00516510;NHUBGKMFTPUSRP-UHFFFAOYSA-N;BCP26800;MFCD10566067;AKOS015855693;GS-4203;AM20041229;CS-0172739;FT-0647892;A15838;EN300-6487871;F2147-1247;4,5-Bis(4-chlorophenyl)-5-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonitrile

Chemical Property of Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one

Chemical Property:

• Boiling Point: 328.8 °C at 760 mmHg
• Flash Point: 152.6 °C
• PSA: 50.36000
• Density: 1.28 g/cm³
• LogP: 2.29420
• Storage Temp.: 2-8°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 218.105527694
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

97% ^*data from raw suppliers

Spiro[4H-3,1-benzoxazine-4,4''-piperidin]-2(1H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCC12C3=CC=CC=C3NC(=O)O2

Technology Process of Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-one

There total 5 articles about Spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-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: 85.0%

4'-(tert-butoxycarbonyl)spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one (84060-08-2) → spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one (84060-09-3)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; for 1h; Ambient temperature;

DOI:10.1021/jm00359a007

Reference yield:

spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one trifluoroacetic acid → spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one (84060-09-3)

Guidance literature:

With sodium hydroxide; In water; at 0 ℃;

Reference yield:

tert-butyl phenylcarbamate (3422-01-3) → spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one (84060-09-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) t-bytyllithium, 2.) t-butoxide / 1.) pentane, THF, a) -70 deg, 0.5 h, b) -20 deg, 2.5 h, 2.) THF, a) from -70 deg to RT, 4 h, b) RT, 16 h

2: 85 percent / trifluoroacetic acid / CH₂Cl₂ / 1 h / Ambient temperature

With t-butoxide; tert.-butyl lithium; trifluoroacetic acid; In dichloromethane;

DOI:10.1021/jm00359a007

upstream raw materials:

4'-(tert-butoxycarbonyl)spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one

tert-butyl phenylcarbamate

N-tert-butyloxycarbonylpiperidin-4-one

Downstream raw materials:

C₂₁H₂₄N₂O₄

4'-(2-phenoxyethyl)spiro<4H-3,1-benzoxazine-4,4'-piperidin>-2(1H)-one

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