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

• ChemBase ID: 98110
• Molecular Formular: C8H5BrClFN2
• Molecular Mass: 263.4941032
• Monoisotopic Mass: 261.93086607
• SMILES: n1(c2cc(c(cc2c(n1)Cl)F)Br)C
• Canonical SMILES: Brc1cc2n(C)nc(c2cc1F)Cl
• InChI: InChI=1S/C8H5BrClFN2/c1-13-7-3-5(9)6(11)2-4(7)8(10)12-13/h2-3H,1H3
• InChIKey: AIKQPKXPTSVBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18384876
• PubChem SID: 162084573
• PubChem CID: 53395677

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1556594
• LogD (pH = 7.4): 3.1556602
• Log P: 3.1556602
• Molar Refractivity: 64.9944 cm^3
• Polarizability: 20.968042 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