pyridazine-4-carbaldehyde

• ChemBase ID: 64531
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: c1nncc(c1)C=O
• Canonical SMILES: O=Cc1ccnnc1
• InChI: InChI=1S/C5H4N2O/c8-4-5-1-2-6-7-3-5/h1-4H
• InChIKey: BZORCBQGFKOHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-4-carbaldehyde
• IUPAC Traditional name: pyridazine-4-carbaldehyde
• Synonyms: Pyridazine-4-carboxaldehyde; 4-Formylpyridazine; 4-Formyl-1,2-diazine; 4-pyridazinecarbaldehyde; pyridazine-4-carbaldehyde

Database IDs

• CAS Number: 50901-42-3
• MDL Number: MFCD06227447
• PubChem SID: 162030270
• PubChem CID: 13011721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51170194
• LogD (pH = 7.4): -0.5116943
• Log P: -0.5116942
• Molar Refractivity: 30.3484 cm^3
• Polarizability: 10.465917 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%