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

• ChemBase ID: 114265
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: N1(c2nnc(cc2)O)CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(nn1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H16N4O/c19-14-7-6-13(15-16-14)18-10-8-17(9-11-18)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,16,19)
• InChIKey: BXPILMZQINSDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652711
• PubChem SID: 162099374
• PubChem CID: 10912140

CALCULATED PROPERTIES

• Acid pKa: 9.123888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.503138
• LogD (pH = 7.4): 2.4993508
• Log P: 2.5074368
• Molar Refractivity: 77.3495 cm^3
• Polarizability: 27.664299 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.508

Product Information

• Purity: 95+%