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QSPR study on pKa values of N-methoxy-polynitroaniline derivatives

100%

Beteringhe A.

Open Chemistry

2005

vol. 3

issue 4

585-591

A QSPR study is presented for acidities of thirteen N-methoxy-polynitroaniline derivatives. Hammett σ values are known for meta and para substituents, and in the present study values are introduced for ortho-substituents in these N-methoxy-polynitroaniline derivatives. Hammett σ values for ortho-substituents in these N-methoxy-polynitroaniline derivatives were obtained by multiplying para values with 0.65.

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies

33%

Tudose M., Badea F., Caproiu M., Beteringhe A., Maganu M., Ionita P., Constantinescu T., Balaban A.

Open Chemistry

2010

vol. 8

issue 4

789-796

Starting from N-hydroxyphthalimide 1 and the reactive fluoro- or chloro-nitroaryl derivatives 2, 3 and 4a-e (2-chloro-3,5-dinitropyridine; 3, NBD-chloride; 4a, 1-fluoro-2,4-dinitrobenzene; 4b, picryl chloride; 4c, 4-chloro-3,5-dinitrobenzotrifluoride; 4d, 2-chloro-3,5- dinitrobenzotrifluoride; 4e, 4-chloro-3,5-dinitrobenzoic acid) the corresponding N-(2-nitroaryloxy)-phthalimide derivatives 5a-e, or 6 and 7 were obtained and characterized by IR, UV-Vis 1H-NMR and 13C-NMR spectroscopy. The TLC behavior and the hydrophobicity of these derivatives have been experimentally evaluated by RM0 parameters (using RP-TLC). The experimental RM0 parameters were compared with the calculated partition coefficient, log P. A QSPR study was also performed to establish possible correlations between the structure and physical properties (λmax and RM0) of compounds 5a-e, 6, and 7. [...]

Structural factors influencing the reaction rates of 4-aryloxy-7-nitrobenzofurazans with amino acids

33%

Bem M., Vasilescu M., Caproiu M., Draghici C., Beteringhe A., Constantinescu T., Banciu M., Balaban A.

Open Chemistry

2004

vol. 2

issue 4

672-685

An interesting observation was made when studying the SNAr reaction between several 4-aryloxy-7-nitrobenzofurazans (2) and several amino acids leading to the apparition of detectable fluorescence from the substitution products3. Acidic amino acids reacted very slowly=while basic amino acids react fastest with2 having an unsubstituted phenyl or a 4-formyl-phenyl Ar group. Amongst neutral amino acids, proline reacts fastest at room temperature after 100 min. With2 having a methoxy-subtituted Ar group.

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3 Open Chemistry

1 2010

1 2005

1 2004

3 Beteringhe A.

2 Balaban A.

2 Caproiu M.

2 Constantinescu T.

1 Badea F.

1 Banciu M.

1 Bem M.

1 Draghici C.

1 Ionita P.

1 Maganu M.

1 Tudose M.

1 Vasilescu M.

Search results

QSPR study on pKa values of N-methoxy-polynitroaniline derivatives

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies

Structural factors influencing the reaction rates of 4-aryloxy-7-nitrobenzofurazans with amino acids