4-chloro-5-propoxy-2,3-dihydropyridazin-3-one

• ChemBase ID: 795736
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1[nH]c(=O)c(c(c1)OCCC)Cl
• Canonical SMILES: CCCOc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C7H9ClN2O2/c1-2-3-12-5-4-9-10-7(11)6(5)8/h4H,2-3H2,1H3,(H,10,11)
• InChIKey: SSJXMGNVMPPQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1346697-44-6

CALCULATED PROPERTIES

• Acid pKa: 8.9666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85301495
• LogD (pH = 7.4): 0.8428637
• Log P: 0.8531463
• Molar Refractivity: 46.7434 cm^3
• Polarizability: 17.241566 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%