4,5-dichloro-2-(oxan-3-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 796115
• Molecular Formular: C9H10Cl2N2O2
• Molecular Mass: 249.0939
• Monoisotopic Mass: 248.01193293
• SMILES: n1n(c(=O)c(c(c1)Cl)Cl)C1COCCC1
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)C1CCCOC1
• InChI: InChI=1S/C9H10Cl2N2O2/c10-7-4-12-13(9(14)8(7)11)6-2-1-3-15-5-6/h4,6H,1-3,5H2
• InChIKey: OEIQXPVDMWBQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(oxan-3-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(oxan-3-yl)pyridazin-3-one
• Synonyms: 4,5-Dichloro-2-(tetrahydro-2H-pyran-3-yl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 1245649-65-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4108636
• LogD (pH = 7.4): 1.4108636
• Log P: 1.4108636
• Molar Refractivity: 58.6949 cm^3
• Polarizability: 22.103733 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%