5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 803498
• Molecular Formular: C13H16BFN2O2
• Molecular Mass: 262.0877432
• Monoisotopic Mass: 262.12888638
• SMILES: c1(n[nH]c2ccc(cc12)F)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)11-9-7-8(15)5-6-10(9)16-17-11/h5-7H,1-4H3,(H,16,17)
• InChIKey: CSFIUOMSUPGOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 5-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: 5-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.789979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.160477
• LogD (pH = 7.4): 4.158777
• Log P: 4.1605
• Molar Refractivity: 66.2581 cm^3
• Polarizability: 27.974964 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%