pyridazine-3-carbaldehyde

• ChemBase ID: 63218
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1ncccc1C=O
• Canonical SMILES: O=Cc1cccnn1
• InChI: InChI=1S/C5H4N2O/c8-4-5-2-1-3-6-7-5/h1-4H
• InChIKey: YRUFRSUZZACWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazine-3-carbaldehyde
• IUPAC Traditional name: pyridazine-3-carbaldehyde
• Synonyms: 3-Pyridazinecarboxaldehyde; PYRIDAZINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 60170-83-4; 25016-10-8
• MDL Number: MFCD04972627
• PubChem SID: 162028957
• PubChem CID: 13011727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16283983
• LogD (pH = 7.4): 0.16284877
• Log P: 0.16284889
• Molar Refractivity: 29.9632 cm^3
• Polarizability: 10.470414 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%