4-chloro-5-(2-methylpropoxy)-2,3-dihydropyridazin-3-one

• ChemBase ID: 797001
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1[nH]c(=O)c(c(c1)OCC(C)C)Cl
• Canonical SMILES: CC(COc1cn[nH]c(=O)c1Cl)C
• InChI: InChI=1S/C8H11ClN2O2/c1-5(2)4-13-6-3-10-11-8(12)7(6)9/h3,5H,4H2,1-2H3,(H,11,12)
• InChIKey: VUVINHNAUJHLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(2-methylpropoxy)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-(2-methylpropoxy)-2H-pyridazin-3-one
• Synonyms: 4-Chloro-5-isobutoxypyridazin-3(2H)-one

Database IDs

• CAS Number: 1346697-46-8

CALCULATED PROPERTIES

• Acid pKa: 8.966593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2179878
• LogD (pH = 7.4): 1.2078363
• Log P: 1.2181191
• Molar Refractivity: 51.215 cm^3
• Polarizability: 19.061037 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%