5-Nitro-benzooxazole-2-carboxylic acid methyl ester

Base Information

• Chemical Name: 5-Nitro-benzooxazole-2-carboxylic acid methyl ester
• CAS No.: 49559-61-7
• Molecular Formula: C9H6N2O5
• Molecular Weight: 222.15
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10696211
• Nikkaji Number: J3.099.764F
• Wikidata: Q82625723
• Mol file: 49559-61-7.mol

Synonyms:49559-61-7;5-NITRO-BENZOOXAZOLE-2-CARBOXYLIC ACID METHYL ESTER;Methyl 5-nitrobenzo[d]oxazole-2-carboxylate;methyl 5-nitro-1,3-benzoxazole-2-carboxylate;DTXSID10696211;MFCD11506184;AKOS022179189;SB37346;Methyl5-nitrobenzo[d]oxazole-2-carboxylate;FT-0762832;5-Nitrobenzoxazole-2-carboxylic acid methyl ester;J-522505

Chemical Property of 5-Nitro-benzooxazole-2-carboxylic acid methyl ester

Chemical Property:

• Boiling Point: 366.8±34.0 °C(Predicted)
• PKA: -6.71±0.10(Predicted)
• PSA: 98.15000
• Density: 1.487±0.06 g/cm3(Predicted)
• LogP: 2.04580
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 222.02767130
• Heavy Atom Count: 16
• Complexity: 303

Purity/Quality:

97% ^*data from raw suppliers

5-Nitro-benzooxazole-2-carboxylicacidmethylester 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NC2=C(O1)C=CC(=C2)[N+](=O)[O-]

Technology Process of 5-Nitro-benzooxazole-2-carboxylic acid methyl ester

There total 3 articles about 5-Nitro-benzooxazole-2-carboxylic acid methyl ester 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:

5-nitro-benzooxazole (70886-33-8) → 5-Nitrobenzoxazol-2-carbonsaeuremethylester (49559-61-7)

Guidance literature:

Multi-step reaction with 2 steps

1: C₂₇H₃₇ClCuN₃; potassium tert-butylate / tetrahydrofuran / 8 h / 80 °C / 760.05 Torr / Inert atmosphere; sealed tube

2: N,N-dimethyl-formamide / 1 h / 80 °C / Inert atmosphere; sealed tube

With C₂₇H₃₇ClCuN₃; potassium tert-butylate; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1021/ol301760n

Reference yield:

5-nitro-benzooxazole-2-carboxylic acid (49559-67-3) + methyl iodide (74-88-4) → 5-Nitrobenzoxazol-2-carbonsaeuremethylester (49559-61-7)

Guidance literature:

In N,N-dimethyl-formamide; at 80 ℃; for 1h; Inert atmosphere; sealed tube;

DOI:10.1021/ol301760n

Reference yield:

→ 5-Nitrobenzoxazol-2-carbonsaeuremethylester (49559-61-7)

Guidance literature:

Hydrolyse des entspr. 2-Carbimidsaeureesters;

upstream raw materials:

5-nitro-benzooxazole-2-carboxylic acid

methyl iodide

5-nitro-benzooxazole

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