3-iodo-6-methoxypyridazine

• ChemBase ID: 88330
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1nc(ccc1OC)I
• Canonical SMILES: COc1ccc(nn1)I
• InChI: InChI=1S/C5H5IN2O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3
• InChIKey: JUVFOWOFPFXHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methoxypyridazine
• IUPAC Traditional name: 3-iodo-6-methoxypyridazine
• Synonyms: 3-Iodo-6-methoxy-1,2-diazine; 3-Iodo-6-methoxypyridazine

Database IDs

• CAS Number: 17321-35-6
• PubChem SID: 162075303
• PubChem CID: 251032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1741217
• LogD (pH = 7.4): 1.1741219
• Log P: 1.1741219
• Molar Refractivity: 43.6117 cm^3
• Polarizability: 16.546885 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%