pyridazin-3-ol

• ChemBase ID: 114060
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: n1ncccc1O
• Canonical SMILES: Oc1cccnn1
• InChI: InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
• InChIKey: AAILEWXSEQLMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazin-3-ol
• IUPAC Traditional name: pyridazin-3-ol
• Synonyms: Pyridazin-3-ol

Database IDs

• CAS Number: 504-30-3; 129016-35-9
• MDL Number: MFCD01646051
• PubChem SID: 162099431
• PubChem CID: 68153

CALCULATED PROPERTIES

• Acid pKa: 8.1325655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.065595046
• LogD (pH = 7.4): -0.005934808
• Log P: 0.066695645
• Molar Refractivity: 26.0588 cm^3
• Polarizability: 9.183458 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.009

Product Information

• Purity: 95%; 98%