methyl 6-oxo-4-phenoxy-1-phenyl-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 40975
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: n1c(c(cc(=O)n1c1ccccc1)Oc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(c(=O)cc1Oc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14N2O4/c1-23-18(22)17-15(24-14-10-6-3-7-11-14)12-16(21)20(19-17)13-8-4-2-5-9-13/h2-12H,1H3
• InChIKey: BMVRSQWARJTUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-4-phenoxy-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-4-phenoxy-1-phenylpyridazine-3-carboxylate
• Synonyms: Methyl 6-oxo-4-phenoxy-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate

Database IDs

• MDL Number: MFCD00141171
• PubChem SID: 162045738
• PubChem CID: 2763735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4805865
• LogD (pH = 7.4): 3.4805865
• Log P: 3.4805865
• Molar Refractivity: 87.903 cm^3
• Polarizability: 33.367413 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%