ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate

• ChemBase ID: 80717
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1nc(ccc1Oc1ccc(cc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1ccc(nn1)C
• InChI: InChI=1S/C14H14N2O3/c1-3-18-14(17)11-5-7-12(8-6-11)19-13-9-4-10(2)15-16-13/h4-9H,3H2,1-2H3
• InChIKey: UTABMMGPJGJCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate
• IUPAC Traditional name: ethyl 4-[(6-methylpyridazin-3-yl)oxy]benzoate
• Synonyms: ethyl 4-[(6-methyl-3-pyridazinyl)oxy]benzoate

Database IDs

• CAS Number: 423768-61-0
• MDL Number: MFCD03407311
• PubChem SID: 162067837
• PubChem CID: 2776523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3621085
• LogD (pH = 7.4): 2.362202
• Log P: 2.3622031
• Molar Refractivity: 71.6841 cm^3
• Polarizability: 26.910961 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true