6-bromo-5-fluoro-3-iodo-1-methyl-1H-indazole

• ChemBase ID: 98108
• Molecular Formular: C8H5BrFIN2
• Molecular Mass: 354.9455732
• Monoisotopic Mass: 353.86648639
• SMILES: n1(c2c(cc(c(c2)Br)F)c(n1)I)C
• Canonical SMILES: Brc1cc2n(C)nc(c2cc1F)I
• InChI: InChI=1S/C8H5BrFIN2/c1-13-7-3-5(9)6(10)2-4(7)8(11)12-13/h2-3H,1H3
• InChIKey: QDXOAYJXFGPUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-3-iodo-1-methyl-1H-indazole
• IUPAC Traditional name: 6-bromo-5-fluoro-3-iodo-1-methylindazole
• Synonyms: 6-Bromo-5-fluoro-3-iodo-1-methyl-1H-indazole

Database IDs

• MDL Number: MFCD18384874
• PubChem SID: 162084571
• PubChem CID: 53395675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2929697
• LogD (pH = 7.4): 3.2929704
• Log P: 3.2929704
• Molar Refractivity: 72.1989 cm^3
• Polarizability: 24.464575 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold