6-hydroxypyridazine-3-carbaldehyde

• ChemBase ID: 79679
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: n1nc(ccc1O)C=O
• Canonical SMILES: Oc1ccc(nn1)C=O
• InChI: InChI=1S/C5H4N2O2/c8-3-4-1-2-5(9)7-6-4/h1-3H,(H,7,9)
• InChIKey: NRSDBRGRLFTCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridazine-3-carbaldehyde
• IUPAC Traditional name: 6-hydroxypyridazine-3-carbaldehyde
• Synonyms: 3-Formyl-6-hydroxypyridazine; 6-Formylpyridazin-3-ol; 6-Hydroxypyridazine-3-carboxaldehyde

Database IDs

• CAS Number: 933734-91-9
• MDL Number: MFCD09998728
• PubChem SID: 162044442
• PubChem CID: 37818559

CALCULATED PROPERTIES

• Acid pKa: 5.759449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26696804
• LogD (pH = 7.4): -0.97493684
• Log P: 0.4537411
• Molar Refractivity: 32.2576 cm^3
• Polarizability: 11.141682 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon