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

• ChemBase ID: 64064
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: Brc1n[nH]c2c1cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,(H,10,11)
• InChIKey: WAQOXWKMCDTDEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885519-16-4
• MDL Number: MFCD07781644
• PubChem SID: 162029803
• PubChem CID: 24728243

CALCULATED PROPERTIES

• Acid pKa: 12.884068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1995263
• LogD (pH = 7.4): 3.1995254
• Log P: 3.1995268
• Molar Refractivity: 57.9006 cm^3
• Polarizability: 22.810429 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%