2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]-

Base Information

• Chemical Name: 2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]-
• CAS No.: 111222-28-7
• Molecular Formula: C17H15NO2
• Molecular Weight: 265.312
• DSSTox Substance ID: DTXSID70390268
• ChEMBL ID: CHEMBL1347562
• Mol file: 111222-28-7.mol

Synonyms:111222-28-7;2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]-;4-(2-phenylethylamino)chromen-2-one;4-[(2-phenylethyl)amino]-2H-chromen-2-one;4-Phenethylamino-chromen-2-one;Oprea1_057990;MLS000718766;CHEMBL1347562;DTXSID70390268;HMS1698A01;HMS2726M22;STK201806;AKOS000671262;SMR000291034;AO-365/41522440;SR-01000088450;SR-01000088450-1

Chemical Property of 2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]-

Chemical Property:

• Melting Point: 169-171 °C
• Boiling Point: 471.0±44.0 °C(Predicted)
• PKA: 3.09±0.20(Predicted)
• PSA: 42.24000
• Density: 1.22±0.1 g/cm3(Predicted)
• LogP: 3.52060
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 265.110278721
• Heavy Atom Count: 20
• Complexity: 371

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCNC2=CC(=O)OC3=CC=CC=C32

Technology Process of 2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]-

There total 1 articles about 2H-1-Benzopyran-2-one, 4-[(2-phenylethyl)amino]- 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: 89.0%

4-hydroxy[1]benzopyran-2-one (1076-38-6,92395-12-5) + phenethylamine (64-04-0) → 4-phenethylaminocoumarin (111222-28-7)

Guidance literature:

for 0.00694444h; microwave irradiation;

Reference yield: 56.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 4-phenethylaminocoumarin (111222-28-7) → 1-phenethyl-1,4-dihydro-2H,5H-chromeno[4,3-d][1,3]oxazin-5-one

Guidance literature:

With sulfuric acid; In water; at 60 ℃; for 4h;

DOI:10.1055/s-0037-1612428

Reference yield: 41.0%

4-phenethylaminocoumarin (111222-28-7) + 2-methylbenzyl bromide (89-92-9) → 3-(2-methyl-benzyl)-4-phenethylamino-chromen-2-one

Guidance literature:

at 135 - 140 ℃; for 8h;

DOI:10.1016/j.bmc.2007.01.025

upstream raw materials:

4-hydroxy[1]benzopyran-2-one

phenethylamine

Downstream raw materials:

2-Oxo-4-phenethylamino-2H-chromene-3-carbaldehyde