7-bromo-3-iodo-1H-indazole

• ChemBase ID: 806165
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c1(n[nH]c2c(cccc12)Br)I
• Canonical SMILES: Brc1cccc2c1[nH]nc2I
• InChI: InChI=1S/C7H4BrIN2/c8-5-3-1-2-4-6(5)10-11-7(4)9/h1-3H,(H,10,11)
• InChIKey: QRNJULUTBLCRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-iodo-1H-indazole
• IUPAC Traditional name: 7-bromo-3-iodo-1H-indazole
• Synonyms: 7-BROMO-3-IODO-1H-INDAZOLE

Database IDs

• CAS Number: 944904-26-1

CALCULATED PROPERTIES

• Acid pKa: 8.964464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0264463
• LogD (pH = 7.4): 3.015201
• Log P: 3.0265925
• Molar Refractivity: 56.7665 cm^3
• Polarizability: 22.850033 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%