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

• ChemBase ID: 795778
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: n1[nH]c(=O)c(c(c1)OCC(C)(C)C)Cl
• Canonical SMILES: CC(COc1cn[nH]c(=O)c1Cl)(C)C
• InChI: InChI=1S/C9H13ClN2O2/c1-9(2,3)5-14-6-4-11-12-8(13)7(6)10/h4H,5H2,1-3H3,(H,12,13)
• InChIKey: LVJNHADSWQNVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346697-53-7

CALCULATED PROPERTIES

• Acid pKa: 8.966586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5959886
• LogD (pH = 7.4): 1.585837
• Log P: 1.59612
• Molar Refractivity: 55.6131 cm^3
• Polarizability: 20.884378 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%