pyridazine-4-carboxylic acid

• ChemBase ID: 10509
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1nncc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnnc1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-7-3-4/h1-3H,(H,8,9)
• InChIKey: JUSIWJONLKBPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-4-carboxylic acid
• IUPAC Traditional name: pyridazine-4-carboxylic acid
• Synonyms: 4-Carboxypyridazine; 4-Pyridazinecarboxylic acid; Pyridazine-4-carboxylic acid; 1(2H)-Pyrazinecarboxylic Acid; Pyrzine-4-carboxylic Acid; 4-Pyridazinecarboxylic Acid; 4-Pyridazine carboxylic acid; Pyridazine-4-carboxylic acid; 4-哒嗪羧酸; 哒嗪-4-羧酸

Database IDs

• CAS Number: 50681-25-9
• MDL Number: MFCD00011576
• PubChem SID: 160973816; 24857927
• PubChem CID: 2761046

CALCULATED PROPERTIES

• Acid pKa: 3.6708188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3940125
• LogD (pH = 7.4): -3.883768
• Log P: -0.5666137
• Molar Refractivity: 31.0206 cm^3
• Polarizability: 10.973915 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240°C; 244(dec.)°C; 244.2 °C (dec.)(lit.); ca 244°C dec.
• Hydrophobicity(logP): -0.481

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 97+%
• Empirical Formula (Hill Notation): C5H4N2O2

DETAILS

Sigma Aldrich - 297763

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - P991270

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

REFERENCES

• Lorenzen, A. et al.: Biochem. Pharmacol., 64, 645 (2002)
• Whalen, K.L. et al.: Mol. Inform., 30, 459 (2002)