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

Base Information

• Chemical Name: 5-Amino-2-(3-aminophenyl)benzoxazole
• CAS No.: 13676-48-7
• Molecular Formula: C13H11N3O
• Molecular Weight: 225.25
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40354034
• Nikkaji Number: J3.548.207E
• Wikidata: Q82131958
• Mol file: 13676-48-7.mol

Synonyms:13676-48-7;5-amino-2-(3-aminophenyl)benzoxazole;2-(3-aminophenyl)-1,3-benzoxazol-5-amine;2-(3-Amino-phenyl)-benzooxazol-5-ylamine;5-benzoxazolamine, 2-(3-aminophenyl)-;2-(3-Aminophenyl)benzo[d]oxazol-5-amine;SCHEMBL2270976;DTXSID40354034;IKSUMZCUHPMCQV-UHFFFAOYSA-N;AMY18573;STK397764;2-(m-aminophenyl)-5-aminobenzoxazole;AKOS000108780;2-(3-aminophenyl)benzooxazol-5-ylamine;BB 0245429;FT-0661568;J-006905

Chemical Property of 5-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
• 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

5-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=CC(=C3)N

Technology Process of 5-Amino-2-(3-aminophenyl)benzoxazole

There total 6 articles about 5-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: 76.9%

2,4-diaminophenol dihydrochloride (137-09-7) + meta-aminobenzoic acid (99-05-8,159139-79-4) → 5-amino-2-(3'-aminophenyl)-benzoxazole (13676-48-7)

Guidance literature:

With tin(II) chloride dihdyrate; at 110 - 195 ℃; Inert atmosphere;

DOI:10.1021/ma501891m

Reference yield:

2-(m-nitrophenyl)-5-nitrobenzoxazole → 5-amino-2-(3'-aminophenyl)-benzoxazole (13676-48-7)

Guidance literature:

With hydrogen; In ethanol; at 60 - 70 ℃; for 3h; under 11400.8 - 15201 Torr;

Reference yield:

2-hydroxy-5-nitroaniline (99-57-0) → 5-amino-2-(3'-aminophenyl)-benzoxazole (13676-48-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 1,8-diazabicyclo[5.4.0]undec-7-ene; potassium trifluoroacetate / 2 h / -15 °C / Inert atmosphere

2: solid acid catalyst iMoLBOX-SCat₀₃ / 2 h / 125 - 130 °C

3: hydrogen / ethanol / 3 h / 60 - 70 °C / 11400.8 - 15201 Torr

With hydrogen; potassium trifluoroacetate; 1,8-diazabicyclo[5.4.0]undec-7-ene; In ethanol;

upstream raw materials:

2,4-diaminophenol dihydrochloride

meta-aminobenzoic acid

2-hydroxy-5-nitroaniline

m-nitrobenzoic acid chloride

Downstream raw materials:

C₃₁H₄₅N₅O₃