6-(piperazin-1-yl)pyridazin-3-ol

• ChemBase ID: 117819
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: n1c(N2CCNCC2)ccc(n1)O
• Canonical SMILES: Oc1ccc(nn1)N1CCNCC1
• InChI: InChI=1S/C8H12N4O/c13-8-2-1-7(10-11-8)12-5-3-9-4-6-12/h1-2,9H,3-6H2,(H,11,13)
• InChIKey: YRRIGGVZFKFXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(piperazin-1-yl)pyridazin-3-ol
• Synonyms: 6-piperazin-1-ylpyridazin-3-ol

Database IDs

• MDL Number: MFCD16631674
• PubChem SID: 162089890
• PubChem CID: 5121298

CALCULATED PROPERTIES

• Acid pKa: 9.1249895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7151616
• LogD (pH = 7.4): -1.136576
• Log P: -0.12921374
• Molar Refractivity: 51.5563 cm^3
• Polarizability: 18.477701 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.586

Product Information

• Purity: 95+%