6-iodopyridazin-3-amine

• ChemBase ID: 53290
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: c1cc(nnc1N)I
• Canonical SMILES: Nc1ccc(nn1)I
• InChI: InChI=1S/C4H4IN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
• InChIKey: QHEUBRHRIJMZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodopyridazin-3-amine
• IUPAC Traditional name: 6-iodopyridazin-3-amine
• Synonyms: 6-Iodopyridazin-3-amine; 6-Iodopyridazin-3-amine; 3-Amino-6-iodopyridazine

Database IDs

• CAS Number: 18591-82-7; 187973-60-0
• MDL Number: MFCD09991754
• PubChem SID: 162058053
• PubChem CID: 10867834

CALCULATED PROPERTIES

• Acid pKa: 19.628403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5020895
• LogD (pH = 7.4): 0.5028573
• Log P: 0.5028671
• Molar Refractivity: 41.8489 cm^3
• Polarizability: 15.160325 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-162°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%