6-bromo-5-fluoro-3-iodo-1H-indazole

• ChemBase ID: 98105
• Molecular Formular: C7H3BrFIN2
• Molecular Mass: 340.9189932
• Monoisotopic Mass: 339.85083633
• SMILES: [nH]1c2cc(c(cc2c(n1)I)F)Br
• Canonical SMILES: Brc1cc2[nH]nc(c2cc1F)I
• InChI: InChI=1S/C7H3BrFIN2/c8-4-2-6-3(1-5(4)9)7(10)12-11-6/h1-2H,(H,11,12)
• InChIKey: LLYVGIFTUFARIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-3-iodo-1H-indazole
• IUPAC Traditional name: 6-bromo-5-fluoro-3-iodo-1H-indazole
• Synonyms: 6-Bromo-5-fluoro-3-iodo-1H-indazole

Database IDs

• MDL Number: MFCD18384871
• PubChem SID: 162084568
• PubChem CID: 53395672

CALCULATED PROPERTIES

• Acid pKa: 12.7851
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1692934
• LogD (pH = 7.4): 3.1692927
• Log P: 3.1692944
• Molar Refractivity: 56.9829 cm^3
• Polarizability: 22.759739 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold