3-(piperazin-1-yl)-6-(pyridin-3-yl)pyridazine

• ChemBase ID: 114302
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1nc(c2cnccc2)ccc1N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1cccnc1
• InChI: InChI=1S/C13H15N5/c1-2-11(10-15-5-1)12-3-4-13(17-16-12)18-8-6-14-7-9-18/h1-5,10,14H,6-9H2
• InChIKey: OQPRCZBZFXDXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652719
• PubChem SID: 162099149
• PubChem CID: 33676346

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2014546
• LogD (pH = 7.4): -0.5950934
• Log P: 0.7577797
• Molar Refractivity: 71.8692 cm^3
• Polarizability: 27.917131 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.177

Product Information

• Purity: 95+%