3-iodo-6-methylpyridazine

• ChemBase ID: 275633
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: n1nc(ccc1I)C
• Canonical SMILES: Cc1ccc(nn1)I
• InChI: InChI=1S/C5H5IN2/c1-4-2-3-5(6)8-7-4/h2-3H,1H3
• InChIKey: YJLFNBXIOWKHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methylpyridazine
• IUPAC Traditional name: 3-iodo-6-methylpyridazine
• Synonyms: 3-iodo-6-methylpyridazine

Database IDs

• MDL Number: MFCD17016068
• PubChem SID: 164331543
• PubChem CID: 12680258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86863476
• LogD (pH = 7.4): 0.8687048
• Log P: 0.8687057
• Molar Refractivity: 41.4265 cm^3
• Polarizability: 15.69477 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%