6-methoxypyridazine-3-carbaldehyde

• ChemBase ID: 802491
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1nc(ccc1OC)C=O
• Canonical SMILES: COc1ccc(nn1)C=O
• InChI: InChI=1S/C6H6N2O2/c1-10-6-3-2-5(4-9)7-8-6/h2-4H,1H3
• InChIKey: DMZWOPABKPRESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxypyridazine-3-carbaldehyde
• IUPAC Traditional name: 6-methoxypyridazine-3-carbaldehyde
• Synonyms: 6-METHOXYPYRIDAZINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 90237-25-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5996345
• LogD (pH = 7.4): 0.5996351
• Log P: 0.5996352
• Molar Refractivity: 36.7399 cm^3
• Polarizability: 13.027749 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%