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

• ChemBase ID: 98098
• Molecular Formular: C8H6BrFN2
• Molecular Mass: 229.0490432
• Monoisotopic Mass: 227.96983842
• SMILES: n1(c2cc(c(cc2cn1)F)Br)C
• Canonical SMILES: Fc1cc2cnn(c2cc1Br)C
• InChI: InChI=1S/C8H6BrFN2/c1-12-8-3-6(9)7(10)2-5(8)4-11-12/h2-4H,1H3
• InChIKey: YLZKXJRVDISQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1286734-86-8
• MDL Number: MFCD18089817
• PubChem SID: 162084562
• PubChem CID: 53393244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3314188
• LogD (pH = 7.4): 2.331438
• Log P: 2.3314383
• Molar Refractivity: 59.1283 cm^3
• Polarizability: 18.913063 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