4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114119
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1c(c(cc(=O)n1c1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2ccccc2)c(=O)cc1O
• InChI: InChI=1S/C11H8N2O4/c14-8-6-9(15)13(12-10(8)11(16)17)7-4-2-1-3-5-7/h1-6,14H,(H,16,17)
• InChIKey: MIJLFJUERDLGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylic acid
• Synonyms: 4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 121582-62-5
• MDL Number: MFCD00141003
• PubChem SID: 162099123
• PubChem CID: 54706064

CALCULATED PROPERTIES

• Acid pKa: 2.469302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6324774
• LogD (pH = 7.4): -2.8641462
• Log P: 1.2975067
• Molar Refractivity: 58.874 cm^3
• Polarizability: 21.711071 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.172

Product Information

• Purity: 95+%