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The unsubstituted ortho-amidino benzoic acid : crystal structure, characterization and pKa determination

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2017

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Hordiyenko, Olga V.
Biitseva, Angelina V.
Kostina, Yuliya Yu.
Zubatyuk, Roman I.
Shishkin, Oleg V.
Kornilov, Mikhail Yu.

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https://doi.org/10.1007/s11224-016-0822-x
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Structural Chemistry. 2017, 28(3), pp. 607-616. ISSN 1040-0400. eISSN 1572-9001. Available under: doi: 10.1007/s11224-016-0822-x

Zusammenfassung

The simplest o-amidino benzoic acid—2-(amino(imino)methyl)benzoic acid—has been isolated in 23 % yield as a side product of the reaction of phthalonitrile and ammonia along with desired 1-imino-1H-isoindol-3-amine. This amidino acid was fully characterized by nuclear magnetic resonance, IR spectroscopy, mass spectrometry; pKa values were also determined. X-ray diffraction study and quantum chemical calculations revealed that in the solid state it exists as a zwitterion that is stabilized by intermolecular hydrogen bonds.

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ISO 690HORDIYENKO, Olga V., Angelina V. BIITSEVA, Yuliya Yu. KOSTINA, Roman I. ZUBATYUK, Oleg V. SHISHKIN, Ulrich GROTH, Mikhail Yu. KORNILOV, 2017. The unsubstituted ortho-amidino benzoic acid : crystal structure, characterization and pKa determination. In: Structural Chemistry. 2017, 28(3), pp. 607-616. ISSN 1040-0400. eISSN 1572-9001. Available under: doi: 10.1007/s11224-016-0822-x
BibTex
@article{Hordiyenko2017unsub-39224,
  year={2017},
  doi={10.1007/s11224-016-0822-x},
  title={The unsubstituted ortho-amidino benzoic acid : crystal structure, characterization and pKa determination},
  number={3},
  volume={28},
  issn={1040-0400},
  journal={Structural Chemistry},
  pages={607--616},
  author={Hordiyenko, Olga V. and Biitseva, Angelina V. and Kostina, Yuliya Yu. and Zubatyuk, Roman I. and Shishkin, Oleg V. and Groth, Ulrich and Kornilov, Mikhail Yu.}
}
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