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

• ChemBase ID: 114128
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(c(cc(=O)n1c1ccccc1)OC)C(=O)O
• Canonical SMILES: COc1cc(=O)n(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H10N2O4/c1-18-9-7-10(15)14(13-11(9)12(16)17)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)
• InChIKey: MUYKUCKZOQVXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652652
• PubChem SID: 162099449
• PubChem CID: 33675982

CALCULATED PROPERTIES

• Acid pKa: 2.5706327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4222423
• LogD (pH = 7.4): -2.0978968
• Log P: 1.4103341
• Molar Refractivity: 63.6252 cm^3
• Polarizability: 23.603962 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.436

Product Information

• Purity: 95+%