diphenylpyridazine-3,4-dicarboxylic acid

• ChemBase ID: 41114
• Molecular Formular: C18H12N2O4
• Molecular Mass: 320.29888
• Monoisotopic Mass: 320.07970687
• SMILES: c1(c(nnc(c1c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c(c2ccccc2)c(nnc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C18H12N2O4/c21-17(22)14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)19-20-16(14)18(23)24/h1-10H,(H,21,22)(H,23,24)
• InChIKey: OGTMAZPALCADHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylpyridazine-3,4-dicarboxylic acid
• IUPAC Traditional name: diphenylpyridazine-3,4-dicarboxylic acid
• Synonyms: 5,6-Diphenyl-3,4-pyridazinedicarboxylic acid

Database IDs

• CAS Number: 253144-69-3
• MDL Number: MFCD03001259
• PubChem SID: 162045877
• PubChem CID: 6409736

CALCULATED PROPERTIES

• Acid pKa: 2.9259734
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11182616
• LogD (pH = 7.4): -2.8198037
• Log P: 3.1571207
• Molar Refractivity: 87.8052 cm^3
• Polarizability: 35.121853 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%