3-(furan-2-yl)-6-(piperazin-1-yl)pyridazine

• ChemBase ID: 114305
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1nc(c2occc2)ccc1N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1ccco1
• InChI: InChI=1S/C12H14N4O/c1-2-11(17-9-1)10-3-4-12(15-14-10)16-7-5-13-6-8-16/h1-4,9,13H,5-8H2
• InChIKey: JOJLWRSXVULWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-6-(piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(furan-2-yl)-6-(piperazin-1-yl)pyridazine
• Synonyms: 3-(2-furyl)-6-piperazin-1-ylpyridazine

Database IDs

• MDL Number: MFCD07386383
• PubChem SID: 162100553
• PubChem CID: 33676356

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8971932
• LogD (pH = 7.4): -0.3045702
• Log P: 1.0356988
• Molar Refractivity: 66.417 cm^3
• Polarizability: 25.671087 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.775

Product Information

• Purity: 95+%