3-(piperazin-1-yl)-6-(pyridin-4-yl)pyridazine

• ChemBase ID: 114303
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1nc(ccc1N1CCNCC1)c1ccncc1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1ccncc1
• InChI: InChI=1S/C13H15N5/c1-2-13(18-9-7-15-8-10-18)17-16-12(1)11-3-5-14-6-4-11/h1-6,15H,7-10H2
• InChIKey: BHPPRTFRPREAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-6-(pyridin-4-yl)pyridazine
• IUPAC Traditional name: 3-(piperazin-1-yl)-6-(pyridin-4-yl)pyridazine
• Synonyms: 3-piperazin-1-yl-6-pyridin-4-ylpyridazine

Database IDs

• MDL Number: MFCD16652720
• PubChem SID: 162099513
• PubChem CID: 33676351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1986291
• LogD (pH = 7.4): -0.5981412
• Log P: 0.7577797
• Molar Refractivity: 71.8692 cm^3
• Polarizability: 27.915007 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.178

Product Information

• Purity: 95+%