1-(4-bromo-6-fluoro-1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 796979
• Molecular Formular: C9H6BrFN2O
• Molecular Mass: 257.0591432
• Monoisotopic Mass: 255.96475304
• SMILES: C(=O)(C)n1ncc2c1cc(cc2Br)F
• Canonical SMILES: Fc1cc(Br)c2c(c1)n(nc2)C(=O)C
• InChI: InChI=1S/C9H6BrFN2O/c1-5(14)13-9-3-6(11)2-8(10)7(9)4-12-13/h2-4H,1H3
• InChIKey: RSSFKRCJMGWVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-6-fluoro-1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-6-fluoroindazol-1-yl)ethanone
• Synonyms: 1-(4-BroMo-6-fluoro-1H-indazol-1-yl)ethanone

Database IDs

• CAS Number: 1333222-13-1

CALCULATED PROPERTIES

• Acid pKa: 19.018496
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5275713
• LogD (pH = 7.4): 1.5275713
• Log P: 1.5275713
• Molar Refractivity: 53.1826 cm^3
• Polarizability: 20.96073 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%