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

• ChemBase ID: 114299
• Molecular Formular: C14H16N4
• Molecular Mass: 240.30364
• Monoisotopic Mass: 240.13749653
• SMILES: n1nc(ccc1N1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C14H16N4/c1-2-4-12(5-3-1)13-6-7-14(17-16-13)18-10-8-15-9-11-18/h1-7,15H,8-11H2
• InChIKey: GSQDWXKOJGHXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07386473
• PubChem SID: 162099389
• PubChem CID: 9991888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9671455
• LogD (pH = 7.4): 0.6179596
• Log P: 1.9754522
• Molar Refractivity: 74.0261 cm^3
• Polarizability: 28.84278 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.41

Product Information

• Purity: 95+%