4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114121
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C12H10N2O4/c1-7-2-4-8(5-3-7)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
• InChIKey: MMJGOAVBFGJMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00141000
• PubChem SID: 162099509
• PubChem CID: 54715982

CALCULATED PROPERTIES

• Acid pKa: 2.5934875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0181217
• LogD (pH = 7.4): -2.2709155
• Log P: 1.8109281
• Molar Refractivity: 63.9152 cm^3
• Polarizability: 23.46218 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.47

Product Information

• Purity: 95+%