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

• ChemBase ID: 810586
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c1(n[nH]c2ccccc12)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-9-7-5-6-8-10(9)15-16-11/h5-8H,1-4H3,(H,15,16)
• InChIKey: UWAAHKNOJPKHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 937366-55-7

CALCULATED PROPERTIES

• Acid pKa: 9.788081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0209775
• LogD (pH = 7.4): 4.0192695
• Log P: 4.021
• Molar Refractivity: 66.0417 cm^3
• Polarizability: 28.341703 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%