1-[5-(6-methoxypyridazin-3-yl)pyridin-2-yl]ethan-1-one

• ChemBase ID: 796953
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: C(=O)(C)c1ncc(cc1)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(nc1)C(=O)C
• InChI: InChI=1S/C12H11N3O2/c1-8(16)10-4-3-9(7-13-10)11-5-6-12(17-2)15-14-11/h3-7H,1-2H3
• InChIKey: RRBGDYCLGCFXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(6-methoxypyridazin-3-yl)pyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-(6-methoxypyridazin-3-yl)pyridin-2-yl]ethanone
• Synonyms: 1-(5-(6-Methoxypyridazin-3-yl)pyridin-2-yl)ethanone

Database IDs

• CAS Number: 1333222-24-4

CALCULATED PROPERTIES

• Acid pKa: 14.880543
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9714003
• LogD (pH = 7.4): 0.97148967
• Log P: 0.9714908
• Molar Refractivity: 63.1792 cm^3
• Polarizability: 24.86279 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%