1-(6-methoxypyridazin-3-yl)ethan-1-one

• ChemBase ID: 814392
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(C)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)C(=O)C
• InChI: InChI=1S/C7H8N2O2/c1-5(10)6-3-4-7(11-2)9-8-6/h3-4H,1-2H3
• InChIKey: CPTGBBNUPNXHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxypyridazin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methoxypyridazin-3-yl)ethanone
• Synonyms: 1-(6-methoxypyridazin-3-yl)ethanone

Database IDs

• CAS Number: 19194-98-0

CALCULATED PROPERTIES

• Acid pKa: 14.633884
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15608744
• LogD (pH = 7.4): 0.15608752
• Log P: 0.15608755
• Molar Refractivity: 40.5719 cm^3
• Polarizability: 14.852346 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%