6-(piperidin-3-yloxy)-2,3-dihydropyridazin-3-one

• ChemBase ID: 115780
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1[nH]c(=O)ccc1OC1CNCCC1
• Canonical SMILES: O=c1ccc(n[nH]1)OC1CCCNC1
• InChI: InChI=1S/C9H13N3O2/c13-8-3-4-9(12-11-8)14-7-2-1-5-10-6-7/h3-4,7,10H,1-2,5-6H2,(H,11,13)
• InChIKey: KFDQIWUHAUTPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-3-yloxy)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(piperidin-3-yloxy)-2H-pyridazin-3-one
• Synonyms: 6-(piperidin-3-yloxy)pyridazin-3(2H)-one hydrochloride

Database IDs

• MDL Number: MFCD16652942
• PubChem SID: 162100847
• PubChem CID: 49657825

CALCULATED PROPERTIES

• Acid pKa: 8.379478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2566354
• LogD (pH = 7.4): -1.8829399
• Log P: -1.0035297
• Molar Refractivity: 51.8599 cm^3
• Polarizability: 19.796152 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.744

Product Information

• Purity: 95+%
• Salt Data: HCl