5-bromo-6-fluoro-1H-indazole

• ChemBase ID: 286852
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: Fc1cc2c(cc1Br)cn[nH]2
• Canonical SMILES: Brc1cc2cn[nH]c2cc1F
• InChI: InChI=1S/C7H4BrFN2/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,(H,10,11)
• InChIKey: ZNNFNEIFQIAWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-fluoro-1H-indazole
• IUPAC Traditional name: 5-bromo-6-fluoro-1H-indazole
• Synonyms: 5-Bromo-6-fluoro-1H-indazole

Database IDs

• CAS Number: 105391-70-6
• PubChem SID: 180672383
• PubChem CID: 46863923

CALCULATED PROPERTIES

• Acid pKa: 11.981555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2077413
• LogD (pH = 7.4): 2.2077508
• Log P: 2.2077622
• Molar Refractivity: 43.9123 cm^3
• Polarizability: 17.179193 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%; 98%