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

• ChemBase ID: 44163
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C12H10N2O5/c1-19-8-4-2-7(3-5-8)14-10(16)6-9(15)11(13-14)12(17)18/h2-6,15H,1H3,(H,17,18)
• InChIKey: RGGXCWNKAQOUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 4-Hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid; 4-hydroxy-1-(4-methoxyphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• CAS Number: 121582-69-2
• MDL Number: MFCD10008589
• PubChem SID: 162048926
• PubChem CID: 54724068

CALCULATED PROPERTIES

• Acid pKa: 2.1338227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0348358
• LogD (pH = 7.4): -3.269304
• Log P: 1.1398355
• Molar Refractivity: 65.3372 cm^3
• Polarizability: 24.266136 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 236 °C; 235-236°C
• Partition Coefficient: 1.128

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%