6-(piperidin-4-yloxy)-2,3-dihydropyridazin-3-one

• ChemBase ID: 115770
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1[nH]c(=O)ccc1OC1CCNCC1
• Canonical SMILES: O=c1ccc(n[nH]1)OC1CCNCC1
• InChI: InChI=1S/C9H13N3O2/c13-8-1-2-9(12-11-8)14-7-3-5-10-6-4-7/h1-2,7,10H,3-6H2,(H,11,13)
• InChIKey: VALQWQWFEPDNAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidin-4-yloxy)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(piperidin-4-yloxy)-2H-pyridazin-3-one
• Synonyms: 6-(piperidin-4-yloxy)pyridazin-3(2H)-one hydrochloride

Database IDs

• MDL Number: MFCD16652934
• PubChem SID: 162101411
• PubChem CID: 49657817

CALCULATED PROPERTIES

• Acid pKa: 8.448949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7976472
• LogD (pH = 7.4): -2.6693637
• Log P: -1.705912
• Molar Refractivity: 52.0807 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