1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl]ethan-1-one

• ChemBase ID: 290824
• Molecular Formular: C15H19BN2O3
• Molecular Mass: 286.13396
• Monoisotopic Mass: 286.14887288
• SMILES: CC(=O)n1ncc2c1cc(B1OC(C)(C)C(C)(C)O1)cc2
• Canonical SMILES: CC(=O)n1ncc2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H19BN2O3/c1-10(19)18-13-8-12(7-6-11(13)9-17-18)16-20-14(2,3)15(4,5)21-16/h6-9H,1-5H3
• InChIKey: JWJAPNZXZJVGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]ethanone
• Synonyms: 1-(6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-yl)ethanone

Database IDs

• CAS Number: 1256359-07-5
• PubChem SID: 180676355
• PubChem CID: 45786354

CALCULATED PROPERTIES

• Acid pKa: 18.87216
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8479
• LogD (pH = 7.4): 2.8479
• Log P: 2.8479
• Molar Refractivity: 74.9985 cm^3
• Polarizability: 32.06614 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%