4-Pyridazinecarboxylic acid

Bezeichnung:4-Pyridazinecarboxylic acid

CAS-Nr50681-25-9

Englisch Name:4-Pyridazinecarboxylic acid

CBNumberCB2139919

SummenformelC5H4N2O2

Molgewicht124.1

MOL-Datei50681-25-9.mol

4-Pyridazinecarboxylic acid physikalisch-chemischer Eigenschaften

Schmelzpunkt	244.2 °C (dec.) (lit.)
Siedepunkt	404.2±18.0 °C(Predicted)
Dichte	1.403±0.06 g/cm3(Predicted)
storage temp.	Sealed in dry,Room Temperature
Aggregatzustand	powder to crystal
pka	3.18±0.10(Predicted)
Farbe	White to Almost white
InChI	InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-7-3-4/h1-3H,(H,8,9)
InChIKey	JUSIWJONLKBPDU-UHFFFAOYSA-N
SMILES	C1=NN=CC=C1C(O)=O
CAS Datenbank	50681-25-9(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-37/39
WGK Germany	3
HazardClass	IRRITANT
HS Code	29339900

Gefahreninformationscode (GHS)

4-Pyridazinecarboxylic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S37/39:Bei der Arbeit geeignete Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
Chemische Eigenschaften
Off-white to brown powder
Verwenden
4-Pyridazinecarboxylic Acid is the pyridazine analog of Nicotinic Acid (N429250). 4-Pyridazinecarboxylic Acid is a glutamate racemase inhibitor. It is also used in characterization study of nicotinic acid receptors in mouse macrophages
Definition
4-Pyridazinecarboxylic acid is a derivative of Pyridazine which has highly π-deficient aromatic character can be used as electron-withdrawing part into push-pull structures favoring the intramolecular charge transfer (ICT)[2].
Allgemeine Beschreibung
Surface electrochemical studies of 4-pyridazinecarboxylic acid adsorbed at Pt(111) surfaces by electron energy-loss and Auger spectroscopy has been reported.
Structure and conformation
Pnma(no. 62), a= 11.165(2) Å, b= 6.215(1) Å, c= 7.413(2)Å, V= 514.4 Å³, Z=4, R_gt(F)= 0.0567, wR_ref(F²)= 0.1515, T= 153K[1].
Einzelnachweise
[1] Deng S, et al. Crystal structure of 4-pyridazinecarboxylic acid, C5H4N2O2. Zeitschrift für Kristallographie - New Crystal Structures, 2015; 230.
[2] Eme A, et al. Spectroscopic (FT–IR, FT–Raman, UV–Vis) analysis, conformational, HOMO-LUMO, NBO and NLO calculations on monomeric and dimeric structures of 4–pyridazinecarboxylic acid by HF and DFT methods, 2017.

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