7-Amino-2(3H)-benzoxazolone

Base Information

• Chemical Name: 7-Amino-2(3H)-benzoxazolone
• CAS No.: 81282-60-2
• Molecular Formula: C7H6N2O2
• Molecular Weight: 150.137
• Hs Code.: 2934999090
• European Community (EC) Number: 462-910-8
• UNII: 4735Y92350
• DSSTox Substance ID: DTXSID80231037
• Wikidata: Q27258997
• Mol file: 81282-60-2.mol

Synonyms:81282-60-2;7-aminobenzo[d]oxazol-2(3H)-one;7-AMINO-2(3H)-BENZOXAZOLONE;7-amino-3H-1,3-benzoxazol-2-one;7-Aminobenzoxazol-2(3H)-One;2(3H)-Benzoxazolone, 7-amino-;7-amino-3H-benzooxazol-2-one;MFCD09753616;7-AMINO-1,3-BENZOXAZOL-2(3H)-ONE;UNII-4735Y92350;7-amino-2,3-dihydro-1,3-benzoxazol-2-one;4735Y92350;7-Amino-2-benzoxazolinone;7-Amino-2-benzoxazolone;7-Amino-2-hydroxybenzoxazole;7-Aminobenzo[d]oxazol-2-ol;SCHEMBL1250234;DTXSID80231037;7-Amino-2-hydroxybenzo[d]oxazole;CLCPWTXGFUIRJE-UHFFFAOYSA-N;AKOS006327730;CS-T-01946;PB48717;AC-30142;SY055244;A9989;BB 0305923;CS-0089315;FT-0661587;EN300-110287;Q27258997;Z1198223473

Chemical Property of 7-Amino-2(3H)-benzoxazolone

Chemical Property:

• Refractive Index: 1.659
• PKA: 9.06±0.70(Predicted)
• PSA: 72.02000
• Density: 1.438 g/cm³
• LogP: 1.28450
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.042927438
• Heavy Atom Count: 11
• Complexity: 183

Purity/Quality:

99.9% ^*data from raw suppliers

7-Amino-2(3H)-benzoxazolone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C2C(=C1)NC(=O)O2)N
• Uses: Intermediate for the preparation of bifeprunox mesylate

Technology Process of 7-Amino-2(3H)-benzoxazolone

There total 6 articles about 7-Amino-2(3H)-benzoxazolone 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%

5-chloro-7-nitrobenzo[d]oxazol-2(3H)-one (811810-67-0) → 7-aminobenzo[d]oxazol-2(3H)-one (81282-60-2)

Guidance literature:

With hydrogen; palladium 10% on activated carbon; In methanol; N,N-dimethyl-formamide; under 3102.97 Torr;

Reference yield: 99.0%

7-nitro-3H-benzooxazol-2-one (81117-90-0) → 7-aminobenzo[d]oxazol-2(3H)-one (81282-60-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; for 2h;

Reference yield: 92.0%

diphenyl phosphoryl azide (26386-88-9) → 7-aminobenzo[d]oxazol-2(3H)-one (81282-60-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 65 ℃; under 6000.6 Torr; Inert atmosphere;

upstream raw materials:

7-nitro-3H-benzooxazol-2-one

5-chloro-7-nitrobenzo[d]oxazol-2(3H)-one

4-chloro-6-nitro-2-aminophenol

2,6-dinitrophenol

Downstream raw materials:

1-(4-(trifluoromethyl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-7-yl)urea

1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-7-yl)urea

1-(4-(trifluoromethyl)-2-(piperidin-1-yl)benzyl)-3-(2,3-dihydro-2-oxobenzo[d]oxazol-7-yl)urea

2-(4-(trifluoromethyl)phenyl)-N-(2,3-dihydro-2-oxobenzo[d]oxazol-7-yl)acetamide

Refernces

• 1、 -. "DISUBSTITUTED 3,4-DIAMINO-3-CYCLOBUTENE-1,2-DIONE COMPOUNDS FOR USE IN THE TREATMENT OF CHEMOKINE-MEDIATED PATHOLOGIES". Paragraph 0237; 0240. . Retrieved 2014/10/29.
• 2、 -. "TRPV1 vanilloid receptor antagonists with a bicyclic portion". Page/Page column 22. . Retrieved 2011/11/01.