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

• ChemBase ID: 65329
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c1(ccc2[nH]nc(c2c1)I)Br
• Canonical SMILES: Brc1ccc2c(c1)c(I)n[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
• InChIKey: IBFAYUXCRDDBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 459133-66-5
• MDL Number: MFCD07781637
• PubChem SID: 162031068
• PubChem CID: 23156224

CALCULATED PROPERTIES

• Acid pKa: 10.516524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0265877
• LogD (pH = 7.4): 3.0262685
• Log P: 3.0265925
• Molar Refractivity: 56.7665 cm^3
• Polarizability: 22.842707 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/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%