3-methoxy-6-(6-phenoxypyridin-3-yl)pyridazine

• ChemBase ID: 797319
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: n1nc(ccc1c1cnc(cc1)Oc1ccccc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C16H13N3O2/c1-20-16-10-8-14(18-19-16)12-7-9-15(17-11-12)21-13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: RDNBJYVRGWMVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-(6-phenoxypyridin-3-yl)pyridazine
• IUPAC Traditional name: 3-methoxy-6-(6-phenoxypyridin-3-yl)pyridazine
• Synonyms: 3-Methoxy-6-(6-phenoxypyridin-3-yl)pyridazine

Database IDs

• CAS Number: 1333222-26-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1227205
• LogD (pH = 7.4): 3.1227374
• Log P: 3.1227376
• Molar Refractivity: 79.7027 cm^3
• Polarizability: 31.462965 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%