4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114120
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1(nc(c(cc1=O)O)C(=O)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C12H10N2O4/c1-7-4-2-3-5-8(7)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
• InChIKey: MOJMOYQHPVIXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10008572
• PubChem SID: 162099508
• PubChem CID: 54729764

CALCULATED PROPERTIES

• Acid pKa: 2.605587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0080312
• LogD (pH = 7.4): -2.2635179
• Log P: 1.8109281
• Molar Refractivity: 63.9152 cm^3
• Polarizability: 23.463293 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.468

Product Information

• Purity: 95+%