1-(pyridazin-4-yl)ethan-1-one

• ChemBase ID: 287720
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: CC(=O)c1ccnnc1
• Canonical SMILES: CC(=O)c1ccnnc1
• InChI: InChI=1S/C6H6N2O/c1-5(9)6-2-3-7-8-4-6/h2-4H,1H3
• InChIKey: IWFYWGOLMZIBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridazin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(pyridazin-4-yl)ethanone
• Synonyms: 1-(Pyridazin-4-yl)ethanone

Database IDs

• CAS Number: 50901-46-7
• PubChem SID: 180673251
• PubChem CID: 14452005

CALCULATED PROPERTIES

• Acid pKa: 15.225641
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6665554
• LogD (pH = 7.4): -0.66654915
• Log P: -0.666549
• Molar Refractivity: 34.1672 cm^3
• Polarizability: 12.296027 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%