tert-butyl 3-bromo-5-fluoro-1H-indazole-1-carboxylate

• ChemBase ID: 811216
• Molecular Formular: C12H12BrFN2O2
• Molecular Mass: 315.1382832
• Monoisotopic Mass: 314.00661785
• SMILES: c1(nn(c2ccc(cc12)F)C(=O)OC(C)(C)C)Br
• Canonical SMILES: Fc1ccc2c(c1)c(Br)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H12BrFN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(14)6-8(9)10(13)15-16/h4-6H,1-3H3
• InChIKey: UNNULYRTIBIRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5-fluoro-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5-fluoroindazole-1-carboxylate
• Synonyms: 1-BOC-3-BROMO-5-FLUORO-INDAZOLE

Database IDs

• CAS Number: 885271-57-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4063442
• LogD (pH = 7.4): 3.4063442
• Log P: 3.4063442
• Molar Refractivity: 69.454 cm^3
• Polarizability: 27.214949 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%