6-oxo-1,6-dihydropyridazine-4-carboxylic acid

• ChemBase ID: 67525
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1c(cc(=O)[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C5H4N2O3/c8-4-1-3(5(9)10)2-6-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: PSMIHCDKMNXTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridazine-4-carboxylic acid
• IUPAC Traditional name: 6-oxo-1H-pyridazine-4-carboxylic acid
• Synonyms: 6-Oxo-1,6-dihydropyridazine-4-carboxylic acid; 5-Carboxypyridazin-3(2H)-one; 1,6-Dihydro-6-oxopyridazine-4-carboxylic acid

Database IDs

• CAS Number: 867130-58-3
• MDL Number: MFCD08437486
• PubChem SID: 162033260
• PubChem CID: 12376265

CALCULATED PROPERTIES

• Acid pKa: 3.0719981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3622656
• LogD (pH = 7.4): -4.4314537
• Log P: -0.96572965
• Molar Refractivity: 32.0352 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%