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

• ChemBase ID: 803500
• Molecular Formular: C13H16BClN2O2
• Molecular Mass: 278.54234
• Monoisotopic Mass: 278.09933584
• SMILES: c1(n[nH]c2ccc(cc12)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1n[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C13H16BClN2O2/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: STWSRWFGZCDLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.672926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.538971
• LogD (pH = 7.4): 4.5367455
• Log P: 4.539
• Molar Refractivity: 70.8465 cm^3
• Polarizability: 30.186253 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%