3,4-diethyl 5,6-diphenylpyridazine-3,4-dicarboxylate

• ChemBase ID: 41109
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(nnc(c1c1ccccc1)c1ccccc1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(nnc(c1c1ccccc1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C22H20N2O4/c1-3-27-21(25)18-17(15-11-7-5-8-12-15)19(16-13-9-6-10-14-16)23-24-20(18)22(26)28-4-2/h5-14H,3-4H2,1-2H3
• InChIKey: FZPHDBHSGNKLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 5,6-diphenylpyridazine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 5,6-diphenylpyridazine-3,4-dicarboxylate
• Synonyms: Diethyl 5,6-diphenyl-3,4-pyridazinedicarboxylate

Database IDs

• CAS Number: 253144-68-2
• MDL Number: MFCD03001256
• PubChem SID: 162045872
• PubChem CID: 6409735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3625245
• LogD (pH = 7.4): 4.3625245
• Log P: 4.3625245
• Molar Refractivity: 106.8406 cm^3
• Polarizability: 43.018997 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%