6-(4-nitrophenyl)pyridazin-3-ol

• ChemBase ID: 114181
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: [N+](=O)(c1ccc(c2nnc(cc2)O)cc1)[O-]
• Canonical SMILES: Oc1ccc(nn1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O3/c14-10-6-5-9(11-12-10)7-1-3-8(4-2-7)13(15)16/h1-6H,(H,12,14)
• InChIKey: IKBFYMXTFYZVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-nitrophenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-nitrophenyl)pyridazin-3-ol
• Synonyms: 6-(4-nitrophenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652672
• PubChem SID: 162099411
• PubChem CID: 10921934

CALCULATED PROPERTIES

• Acid pKa: 7.895135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0380156
• LogD (pH = 7.4): 1.9211203
• Log P: 2.0397556
• Molar Refractivity: 58.1477 cm^3
• Polarizability: 21.97332 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.865

Product Information

• Purity: 95+%