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

• ChemBase ID: 115775
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1[nH]c(=O)ccc1OCC1CCNCC1
• Canonical SMILES: O=c1ccc(n[nH]1)OCC1CCNCC1
• InChI: InChI=1S/C10H15N3O2/c14-9-1-2-10(13-12-9)15-7-8-3-5-11-6-4-8/h1-2,8,11H,3-7H2,(H,12,14)
• InChIKey: DASUTKIXZJYVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652939
• PubChem SID: 162100940
• PubChem CID: 49657822

CALCULATED PROPERTIES

• Acid pKa: 8.45753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3474169
• LogD (pH = 7.4): -2.2682538
• Log P: -1.3047326
• Molar Refractivity: 56.8987 cm^3
• Polarizability: 21.628674 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.91

Product Information

• Purity: 95+%
• Salt Data: HCl