3-(piperazin-1-yl)pyridazine

• ChemBase ID: 66847
• Molecular Formular: C8H12N4
• Molecular Mass: 164.20768
• Monoisotopic Mass: 164.1061964
• SMILES: c1(cccnn1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1cccnn1
• InChI: InChI=1S/C8H12N4/c1-2-8(11-10-3-1)12-6-4-9-5-7-12/h1-3,9H,4-7H2
• InChIKey: MIPXOMNITKFHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(piperazin-1-yl)pyridazine
• Synonyms: 3-(piperazin-1-yl)pyridazine; 3-piperazin-1-ylpyridazine; 3-Piperazin-1-yl-pyridazine

Database IDs

• CAS Number: 51047-56-4
• MDL Number: MFCD01563781
• PubChem SID: 162032583
• PubChem CID: 11064965

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.996244
• LogD (pH = 7.4): -1.4043902
• Log P: -0.05762353
• Molar Refractivity: 49.2619 cm^3
• Polarizability: 17.8458 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.489
• Hydrophobicity(logP): -0.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%