6-(4-methylpiperazin-1-yl)pyridazin-3-ol

• ChemBase ID: 114264
• Molecular Formular: C9H14N4O
• Molecular Mass: 194.23366
• Monoisotopic Mass: 194.11676109
• SMILES: N1(c2nnc(cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)O
• InChI: InChI=1S/C9H14N4O/c1-12-4-6-13(7-5-12)8-2-3-9(14)11-10-8/h2-3H,4-7H2,1H3,(H,11,14)
• InChIKey: JHVQLLHNCVUXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylpiperazin-1-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-methylpiperazin-1-yl)pyridazin-3-ol
• Synonyms: 6-(4-methylpiperazin-1-yl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD15194895
• PubChem SID: 162100549
• PubChem CID: 13103527

CALCULATED PROPERTIES

• Acid pKa: 9.124028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2269609
• LogD (pH = 7.4): 0.33707932
• Log P: 0.50366443
• Molar Refractivity: 56.851 cm^3
• Polarizability: 20.311852 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.854

Product Information

• Purity: 95+%