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

• ChemBase ID: 114301
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1nc(c2ncccc2)ccc1N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1ccccn1
• InChI: InChI=1S/C13H15N5/c1-2-6-15-11(3-1)12-4-5-13(17-16-12)18-9-7-14-8-10-18/h1-6,14H,7-10H2
• InChIKey: HWCXYZOJJTYDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652718
• PubChem SID: 162099148
• PubChem CID: 33676341

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.792808
• LogD (pH = 7.4): -0.20163092
• Log P: 1.14363
• Molar Refractivity: 71.4972 cm^3
• Polarizability: 27.92195 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.33453

Product Information

• Purity: 95+%