6-Amino-2-(3-aminophenyl)benzoxazole

Base Information

• Chemical Name: 6-Amino-2-(3-aminophenyl)benzoxazole
• CAS No.: 313502-13-5
• Molecular Formula: C13H11N3O
• Molecular Weight: 225.25
• DSSTox Substance ID: DTXSID50398222
• Wikidata: Q82200079
• Mol file: 313502-13-5.mol

Synonyms:6-AMINO-2-(3-AMINOPHENYL)BENZOXAZOLE;313502-13-5;2-(3-aminophenyl)-1,3-benzoxazol-6-amine;2-(3-Aminophenyl)benzo[d]oxazol-6-amine;Oprea1_473029;SCHEMBL2268609;DTXSID50398222;VSMRWFMFAFOGGD-UHFFFAOYSA-N;AKOS024362716;2-(3-Aminophenyl)benzoxazol-6-ylamine;FT-0661570;J-018388

Chemical Property of 6-Amino-2-(3-aminophenyl)benzoxazole

Chemical Property:

• Vapor Pressure: 2.74E-08mmHg at 25°C
• Refractive Index: 1.729
• Boiling Point: 450 °C at 760 mmHg
• PKA: 3.71±0.10(Predicted)
• Flash Point: 225.9 °C
• PSA: 78.07000
• Density: 1.329 g/cm³
• LogP: 3.82160
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 225.090211983
• Heavy Atom Count: 17
• Complexity: 273

Purity/Quality:

98%Min ^*data from raw suppliers

6-Amino-2-(3-aminophenyl)benzoxazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N)C2=NC3=C(O2)C=C(C=C3)N

Technology Process of 6-Amino-2-(3-aminophenyl)benzoxazole

There total 4 articles about 6-Amino-2-(3-aminophenyl)benzoxazole 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: 25.0%

6-nitro-2-(3-nitrophenyl)benzoxazole (162581-54-6) → 6-amino-2-(3-aminophenyl)benzoxazole (313502-13-5)

Guidance literature:

6-nitro-2-(3-nitrophenyl)benzoxazole; With palladium on activated charcoal; hydrogen; In ethanol; for 0.00833333h; Sonication;

In ethanol; at 20 ℃; for 68h;

DOI:10.1002/cmdc.201300481

Reference yield:

4-nitro-aniline (100-01-6,104810-17-5) → 6-amino-2-(3-aminophenyl)benzoxazole (313502-13-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridine / 18 h / Inert atmosphere; Reflux

2.1: copper(II) bis(trifluoromethanesulfonate) / 1,2-dichloro-benzene / 22 h / Reflux

3.1: palladium on activated charcoal; hydrogen / ethanol / 0.01 h / Sonication

3.2: 68 h / 20 °C

With pyridine; palladium on activated charcoal; hydrogen; copper(II) bis(trifluoromethanesulfonate); In ethanol; 1,2-dichloro-benzene;

DOI:10.1002/cmdc.201300481

Reference yield:

m-nitrobenzoic acid chloride (121-90-4) → 6-amino-2-(3-aminophenyl)benzoxazole (313502-13-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: pyridine / 18 h / Inert atmosphere; Reflux

2.1: copper(II) bis(trifluoromethanesulfonate) / 1,2-dichloro-benzene / 22 h / Reflux

3.1: palladium on activated charcoal; hydrogen / ethanol / 0.01 h / Sonication

3.2: 68 h / 20 °C

With pyridine; palladium on activated charcoal; hydrogen; copper(II) bis(trifluoromethanesulfonate); In ethanol; 1,2-dichloro-benzene;

DOI:10.1002/cmdc.201300481

upstream raw materials:

6-nitro-2-(3-nitrophenyl)benzoxazole

3-nitrobenzoic acid

5-Nitro-2-aminophenol

4-nitro-aniline

Downstream raw materials:

3,5-dichloro-N-(2-{3-[(3,5-dichlorobenzoyl)amino]phenyl}-1,3-benzoxazol-6-yl)benzamide

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