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

• ChemBase ID: 90450
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: [nH]1c2cc(ccc2c(n1)I)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2I
• InChI: InChI=1S/C7H4BrIN2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
• InChIKey: POXUFQBYDQCUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885521-88-0
• MDL Number: MFCD07781599
• PubChem SID: 162077258
• PubChem CID: 24728212

CALCULATED PROPERTIES

• Acid pKa: 10.228856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0265837
• LogD (pH = 7.4): 3.0259645
• Log P: 3.0265925
• Molar Refractivity: 56.7665 cm^3
• Polarizability: 22.84293 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Harmful/Light Sensitive

Product Information

• Purity: 95+%; 98%