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

• ChemBase ID: 122709
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1n(c(=O)ccc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)c1ccccc1
• InChI: InChI=1S/C11H8N2O3/c14-10-7-6-9(11(15)16)12-13(10)8-4-2-1-3-5-8/h1-7H,(H,15,16)
• InChIKey: AAVYIKIZGPTVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044022
• PubChem SID: 162217062
• PubChem CID: 16771713

CALCULATED PROPERTIES

• Acid pKa: 2.6968834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1847324
• LogD (pH = 7.4): -1.9569634
• Log P: 1.5443311
• Molar Refractivity: 56.9066 cm^3
• Polarizability: 21.03907 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%