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

• ChemBase ID: 114180
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: [N+](=O)(c1cc(c2nnc(cc2)O)ccc1)[O-]
• Canonical SMILES: Oc1ccc(nn1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O3/c14-10-5-4-9(11-12-10)7-2-1-3-8(6-7)13(15)16/h1-6H,(H,12,14)
• InChIKey: AFTJTAIZFQQYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652671
• PubChem SID: 162100521
• PubChem CID: 12196561

CALCULATED PROPERTIES

• Acid pKa: 8.415424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0392148
• LogD (pH = 7.4): 2.0003057
• Log P: 2.0397556
• Molar Refractivity: 58.1477 cm^3
• Polarizability: 21.972595 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.902

Product Information

• Purity: 95+%