4-bromo-3-iodo-1H-indazole

• ChemBase ID: 806281
• Molecular Formular: C7H4BrIN2
• Molecular Mass: 322.92853
• Monoisotopic Mass: 321.86025814
• SMILES: c1(n[nH]c2cccc(c12)Br)I
• Canonical SMILES: Brc1cccc2c1c(I)n[nH]2
• InChI: InChI=1S/C7H4BrIN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11)
• InChIKey: LPKLMHLJNYUOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-iodo-1H-indazole
• IUPAC Traditional name: 4-bromo-3-iodo-1H-indazole
• Synonyms: 4-BROMO-3-IODO-1H-INDAZOLE

Database IDs

• CAS Number: 885521-72-2

CALCULATED PROPERTIES

• Acid pKa: 10.231402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0265841
• LogD (pH = 7.4): 3.0259683
• Log P: 3.0265925
• Molar Refractivity: 56.7665 cm^3
• Polarizability: 22.84665 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%