1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 63147
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: C1(C(C)(C)OB(c2cc3c(cnn3C)cc2)O1)(C)C
• Canonical SMILES: Cn1ncc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-16-17(5)12(10)8-11/h6-9H,1-5H3
• InChIKey: SHPRKJZVUGXCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 1-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• Synonyms: 1-Methylindazole-6-boronic acid pinacol ester; 1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

Database IDs

• CAS Number: 1256359-09-7
• MDL Number: MFCD15071439
• PubChem SID: 162028886
• PubChem CID: 53216819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2688928
• LogD (pH = 7.4): 3.2689
• Log P: 3.2689
• Molar Refractivity: 80.9442 cm^3
• Polarizability: 30.095905 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%