3,6-dibromo-5-fluoro-1H-indazole

• ChemBase ID: 98106
• Molecular Formular: C7H3Br2FN2
• Molecular Mass: 293.9185232
• Monoisotopic Mass: 291.86470033
• SMILES: [nH]1c2cc(c(cc2c(n1)Br)F)Br
• Canonical SMILES: Fc1cc2c(Br)n[nH]c2cc1Br
• InChI: InChI=1S/C7H3Br2FN2/c8-4-2-6-3(1-5(4)10)7(9)12-11-6/h1-2H,(H,11,12)
• InChIKey: GLGCSECGRMBGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-5-fluoro-1H-indazole
• IUPAC Traditional name: 3,6-dibromo-5-fluoro-1H-indazole
• Synonyms: 3,6-Dibromo-5-fluoro-1H-indazole

Database IDs

• MDL Number: MFCD18384872
• PubChem SID: 162084569
• PubChem CID: 53395673

CALCULATED PROPERTIES

• Acid pKa: 12.746365
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1820362
• LogD (pH = 7.4): 3.182035
• Log P: 3.1820369
• Molar Refractivity: 52.3773 cm^3
• Polarizability: 20.34261 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive