6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 14588
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: n1c(C(=O)O)ccc(=O)[nH]1
• Canonical SMILES: OC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C5H4N2O3/c8-4-2-1-3(5(9)10)6-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: GIFSROMQVPUQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1H-pyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid; 6-oxo-1,6-dihydropyridazine-3-carboxylic acid; 6-Oxo-1,6-dihydro-pyridazine-3-carboxylic acid

Database IDs

• CAS Number: 37972-69-3
• MDL Number: MFCD09064936; MFCD00052805
• PubChem SID: 160977895
• PubChem CID: 305970

CALCULATED PROPERTIES

• Acid pKa: 2.6863246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0752273
• LogD (pH = 7.4): -3.8396258
• Log P: -0.33730346
• Molar Refractivity: 32.2323 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Partition Coefficient: -0.241
• Hydrophobicity(logP): -0.741

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%