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

• ChemBase ID: 796341
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: n1n(c(=O)c(c(c1)OC)Cl)C1COCCC1
• Canonical SMILES: COc1cnn(c(=O)c1Cl)C1CCCOC1
• InChI: InChI=1S/C10H13ClN2O3/c1-15-8-5-12-13(10(14)9(8)11)7-3-2-4-16-6-7/h5,7H,2-4,6H2,1H3
• InChIKey: RSIGJIFJRZTISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-(oxan-3-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-methoxy-2-(oxan-3-yl)pyridazin-3-one
• Synonyms: 4-Chloro-5-Methoxy-2-(tetrahydro-2H-pyran-3-yl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 1245646-05-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61608106
• LogD (pH = 7.4): 0.61608106
• Log P: 0.61608106
• Molar Refractivity: 60.6222 cm^3
• Polarizability: 22.748964 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%