Benzoxazole, 2-(isopropylamino)-

Base Information

• Chemical Name: Benzoxazole, 2-(isopropylamino)-
• CAS No.: 28455-42-7
• Molecular Formula: C10H12N2O
• Molecular Weight: 176.22
• DSSTox Substance ID: DTXSID201295036
• Nikkaji Number: J102.552J
• Mol file: 28455-42-7.mol

Synonyms:Benzoxazole, 2-(isopropylamino)-;2-(Isopropylamino)benzoxazole;N-propan-2-yl-1,3-benzoxazol-2-amine;28455-42-7;SCHEMBL3953148;DTXSID201295036;N-(1-Methylethyl)-2-benzoxazolamine;AKOS009106537;N-Isopropyl-1,3-benzoxazol-2-amine #

Chemical Property of Benzoxazole, 2-(isopropylamino)-

Chemical Property:

• Melting Point: 82-84 °C
• Boiling Point: 257.1±23.0 °C(Predicted)
• PKA: 2.48±0.10(Predicted)
• PSA: 38.06000
• Density: 1.156±0.06 g/cm3(Predicted)
• LogP: 2.72110
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 176.094963011
• Heavy Atom Count: 13
• Complexity: 172

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)NC1=NC2=CC=CC=C2O1

Technology Process of Benzoxazole, 2-(isopropylamino)-

There total 8 articles about Benzoxazole, 2-(isopropylamino)- 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: 99.0%

i-propyl isocyanide (598-45-8) + 2-amino-phenol (95-55-6) → 2-(isopropylamino)benzoxazole (28455-42-7)

Guidance literature:

With oxygen; palladium diacetate; In 2-methyltetrahydrofuran; at 75 ℃; for 6h; Molecular sieve;

DOI:10.1002/anie.201207410

Reference yield: 72.0%

benzoxazole (273-53-0,29791-96-6) + isopropylamine (75-31-0) → 2-(isopropylamino)benzoxazole (28455-42-7)

Guidance literature:

With tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; acetic acid; In water; acetonitrile; at 80 ℃; for 3.5h; Inert atmosphere;

DOI:10.1055/s-0031-1289902

Reference yield: 69.0%

isopropyl isothiocyanate (2253-73-8) + 2-amino-phenol (95-55-6) → 2-(isopropylamino)benzoxazole (28455-42-7)

Guidance literature:

With mutagenized vitreoscilla hemoglobin incorporating a cobalt porphyrin cofactor; air; In water; dimethyl sulfoxide; at 20 ℃; for 12h; Green chemistry;

DOI:10.1039/d1gc02533c

upstream raw materials:

2-(methylsulfonyl)benzo[d]oxazole

isopropylamine

2-methylsulfanyl-benzoxazole

tetramethoxymethane

Refernces

• 1、 Liu, Jiaqi,Hoover, Jessica M.. "Cobalt-Catalyzed Aerobic Oxidative Cyclization of 2-Aminophenols with Isonitriles: 2-Aminophenol Enabled O2 Activation by Cobalt(II)". supporting information. p. 4510 - 4514. Retrieved 2019/06/27.
• 2、 Quinton, Julia,Kolodych, Sergii,Chaumonet, Manon,Bevilacqua, Valentina,Nevers, Marie-Claire,Volland, Herve,Gabillet, Sandra,Thuery, Pierre,Creminon, Christophe,Taran, Frederic. "Reaction discovery by using a sandwich immunoassay". supporting information; experimental part. p. 6144 - 6148. Retrieved 2012/07/17.