pyridazine-3-carboxylic acid

• ChemBase ID: 24694
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: c1(C(=O)O)nnccc1
• Canonical SMILES: OC(=O)c1cccnn1
• InChI: InChI=1S/C5H4N2O2/c8-5(9)4-2-1-3-6-7-4/h1-3H,(H,8,9)
• InChIKey: RUUOPSRRIKJHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-3-carboxylic acid
• IUPAC Traditional name: pyridazine-3-carboxylic acid
• Synonyms: 3-Pyridazinecarboxylic Acid; NSC 110335; Pyridazine-3-carboxylic Acid; Pyridazine-3-carboxylic acid; Pyridazine-3-carboxylic acid; 3-Carboxypyridazine; Pyridazine-3-carboxylic acid 96%

Database IDs

• CAS Number: 2164-61-6
• MDL Number: MFCD01646333
• PubChem SID: 160988001
• PubChem CID: 269369

CALCULATED PROPERTIES

• Acid pKa: 3.465953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.28319
• LogD (pH = 7.4): -3.587389
• Log P: -0.18076333
• Molar Refractivity: 30.6486 cm^3
• Polarizability: 10.979269 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190.3-190.4°C; ca 195°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - P991265

3-Pyridazinecarboxylic Acid is the pyridazine analog of Nicotinic Acid (N429250). 3-Pyridazinecarboxylic Acid competitively inhibits the growth of Lactobacillus arabinosus

REFERENCES

• Nambaru, S. et al.: Bitamin, 34, 527 (1966)
• Nambaru, S.: Bitain, 41, 5 (1966)