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28691-51-2,MFCD22495154
Catalog No.:AA002W1B

28691-51-2 | 5-Nitrobenzo[d]isoxazole-3-carboxylic acid

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  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA002W1B
Chemical Name:
5-Nitrobenzo[d]isoxazole-3-carboxylic acid
CAS Number:
28691-51-2
Molecular Formula:
C8H4N2O5
Molecular Weight:
208.1278
MDL Number:
MFCD22495154
SMILES:
[O-][N+](=O)c1ccc2c(c1)c(no2)C(=O)O
Properties
Computed Properties
 
Complexity:
289  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Rotatable Bond Count:
1  
XLogP3:
1.4  

Downstream Synthesis Route

[1]JournaloftheAmericanChemicalSociety,1975,vol.97,p.7305-7312

[1]Lewis,Cristina;Paneth,Piotr;O'Leary,MarionH.;Hilvert,Donald[JournaloftheAmericanChemicalSociety,1993,vol.115,#4,p.1410-1413]

[1]Tarasow;Lewis;Hilvert[JournaloftheAmericanChemicalSociety,1994,vol.116,#18,p.7959-7963]

[2]Hotta,Kinja;Kikuchi,Kazuja;Hilvert,Donald[HelveticaChimicaActa,2000,vol.83,#9,p.2183-2191]

[3]Backes,AlexanderC.;Hotta,Kinya;Hilvert,Donald[HelveticaChimicaActa,2003,vol.86,#4,p.1167-1174]

[1]JournaloftheAmericanChemicalSociety,1975,vol.97,p.7305-7312

Literature

Title: Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole.

Journal: Journal of computational chemistry 20030115

Title: Probing ligand recognition in the decarboxylase antibody 21D8: implications for the catalytic mechanism.

Journal: Biochemistry 20020122

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SDS
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