6-oxo-1-(2-phenoxyethyl)-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 251768
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: n1c(ccc(=O)n1CCOc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)CCOc1ccccc1
• InChI: InChI=1S/C13H12N2O4/c16-12-7-6-11(13(17)18)14-15(12)8-9-19-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,18)
• InChIKey: XRVPEQDXUVOXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(2-phenoxyethyl)-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1-(2-phenoxyethyl)-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07692339
• PubChem SID: 164307678
• PubChem CID: 7131845

CALCULATED PROPERTIES

• Acid pKa: 2.7315278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1693499
• LogD (pH = 7.4): -1.9686129
• Log P: 1.5304222
• Molar Refractivity: 67.6812 cm^3
• Polarizability: 25.437054 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%